#METABOLOMICS WORKBENCH JFerguson_20211213_095656 DATATRACK_ID:2981 STUDY_ID:ST002019 ANALYSIS_ID:AN003289 PROJECT_ID:PR001282 VERSION 1 CREATED_ON December 17, 2021, 6:22 am #PROJECT PR:PROJECT_TITLE TIPs Metabolomics PR:PROJECT_SUMMARY Healthy omnivorous women underwent a short-term dietary intervention. Plasma and PR:PROJECT_SUMMARY urine samples were collected before and after the 4-day vegetarian diet. PR:INSTITUTE Vanderbilt University Medical Center PR:LAST_NAME Ferguson PR:FIRST_NAME Jane PR:ADDRESS 2220 Pierce Ave, PRB 354, Nashville, TN, 37232, USA PR:EMAIL jane.f.ferguson@vumc.org PR:PHONE 6158759896 #STUDY ST:STUDY_TITLE TIPs Metabolomics (blood) ST:STUDY_SUMMARY A prospective cohort of 38 European (EA) and African American (AA) omnivorous ST:STUDY_SUMMARY females were recruited. Samples were collected pre-intervention while subjects ST:STUDY_SUMMARY consumed habitual animal-based diet, and following 4 days of interventional ST:STUDY_SUMMARY vegetarian diet. ST:INSTITUTE Vanderbilt University Medical Center ST:LAST_NAME Ferguson ST:FIRST_NAME Jane ST:ADDRESS 2220 Pierce Ave, PRB 354, Nashville, TN, 37232, USA ST:EMAIL jane.f.ferguson@vumc.org ST:PHONE 6158759896 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - MB-02_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-02_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-03_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-03_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-04_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-04_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-05_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-05_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-06_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-06_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-07_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-07_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-08_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-08_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-09_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-09_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-10_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-10_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-11_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-11_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-12_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-12_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-13_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-13_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-14_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-14_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-15_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-15_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-16_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-16_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-17_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-17_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-19_V1 Diet:Pre | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-19_V2 Diet:Post | Study Phase:1 SUBJECT_SAMPLE_FACTORS - MB-20_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-20_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-21_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-21_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-22_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-22_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-23_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-23_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-24_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-24_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-25_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-25_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-26_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-26_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-27_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-27_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-29_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-29_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-30_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-30_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-31_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-31_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-32_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-32_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-33_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-33_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-34_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-34_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-35_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-35_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-36_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-36_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-37_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-37_V2 Diet:Post | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-38_V1 Diet:Pre | Study Phase:2 SUBJECT_SAMPLE_FACTORS - MB-38_V2 Diet:Post | Study Phase:2 #COLLECTION CO:COLLECTION_SUMMARY Whole blood (EDTA tube) and midstream urine samples were collected in the early CO:COLLECTION_SUMMARY mornings of study days 1 and 6 with subjects in a 10-hour fasted state. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY All participants completed a dietary intervention. Vegetarian menus encompassing TR:TREATMENT_SUMMARY four days of 3 meals and 2 snacks per day were developed. Menus were designed to TR:TREATMENT_SUMMARY be a major shift from habitual omnivorous intakes by eliminating all meat, fish, TR:TREATMENT_SUMMARY poultry, eggs, and dairy products. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma samples were prepared for metabolomics anayses at Metabolon Inc. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE None (Direct infusion) CH:INSTRUMENT_NAME none CH:COLUMN_NAME none #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Other MS:MS_TYPE Other MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Extracts were divided into fractions for analysis: two for analysis by two MS:MS_COMMENTS separate reverse phase (RP)/UPLC-MS/MS methods with positive ion mode MS:MS_COMMENTS electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with negative MS:MS_COMMENTS ion mode ESI, and one for analysis by HILIC/UPLC-MS/MS with negative ion mode MS:MS_COMMENTS ESI. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS scaled imputed MS_METABOLITE_DATA_START Samples MB-02_V1 MB-02_V2 MB-03_V1 MB-03_V2 MB-04_V1 MB-04_V2 MB-05_V1 MB-05_V2 MB-06_V1 MB-06_V2 MB-07_V1 MB-07_V2 MB-08_V1 MB-08_V2 MB-09_V1 MB-09_V2 MB-10_V1 MB-10_V2 MB-11_V1 MB-11_V2 MB-12_V1 MB-12_V2 MB-13_V1 MB-13_V2 MB-14_V1 MB-14_V2 MB-15_V1 MB-15_V2 MB-16_V1 MB-16_V2 MB-17_V1 MB-17_V2 MB-19_V1 MB-19_V2 MB-20_V1 MB-20_V2 MB-21_V1 MB-21_V2 MB-22_V1 MB-22_V2 MB-23_V1 MB-23_V2 MB-24_V1 MB-24_V2 MB-25_V1 MB-25_V2 MB-26_V1 MB-26_V2 MB-27_V1 MB-27_V2 MB-29_V1 MB-29_V2 MB-30_V1 MB-30_V2 MB-31_V1 MB-31_V2 MB-32_V1 MB-32_V2 MB-33_V1 MB-33_V2 MB-34_V1 MB-34_V2 MB-35_V1 MB-35_V2 MB-36_V1 MB-36_V2 MB-37_V1 MB-37_V2 MB-38_V1 MB-38_V2 Factors Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:1 Diet:Post | Study Phase:1 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 Diet:Pre | Study Phase:2 Diet:Post | Study Phase:2 (12 or 13)-methylmyristate (a15:0 or i15:0) 1.0461 1.3732 2.4895 1.0617 0.8014 2.6048 0.6739 0.9037 2.0567 2.2933 0.5602 1.8829 0.4309 0.7697 1.1805 0.8198 0.6559 1.0000 1.4255 0.6989 0.8699 1.5966 2.3055 1.2665 1.6033 0.9265 0.7249 1.4881 1.1678 0.6398 0.7094 0.4309 1.4758 0.9373 0.6737 0.8324 1.4989 1.1543 0.9111 0.5360 1.1724 0.8481 0.9717 1.4593 1.2111 2.4257 1.0170 0.5490 1.4887 1.3535 0.7578 0.8389 1.0648 1.0526 0.6263 0.7854 0.6063 0.9830 0.6181 0.4391 0.5397 0.6588 0.8756 1.3857 1.2785 1.2345 0.9586 1.8877 1.5739 1.0319 (14 or 15)-methylpalmitate (a17:0 or i17:0) 0.8727 1.2568 2.2880 1.0313 0.5387 2.1189 0.8475 1.0502 1.5354 1.9207 0.6250 2.2167 0.4223 0.9685 1.1924 0.8375 0.8204 1.1894 1.0360 0.6989 0.7795 1.6297 1.9955 1.3072 1.0762 0.9687 0.6017 1.1295 1.1847 0.6664 0.6161 0.3623 1.1631 0.8552 0.6999 0.7812 1.6606 1.1598 0.9854 0.6718 0.8166 1.3407 0.8780 1.3676 1.4992 2.1664 0.9303 0.6153 1.6092 1.3411 0.7540 0.9626 1.1907 1.0466 0.4524 0.8357 0.7288 0.9688 0.7981 0.6308 0.4437 0.7038 1.1234 1.5944 0.9612 1.0712 1.0891 1.8189 1.6167 1.0146 (16 or 17)-methylstearate (a19:0 or i19:0) 0.8690 1.2647 2.1690 1.0348 0.5815 1.4442 0.9818 1.1708 1.4212 1.5634 0.6342 1.4481 0.6089 0.9215 1.3064 0.7594 1.0279 1.0863 1.1009 0.7387 0.8290 1.5763 1.7878 1.2082 1.1827 1.1285 0.7017 0.9753 1.0182 0.6931 0.6987 0.3918 0.8833 0.7441 0.6392 0.6731 1.5820 1.1619 2.0515 1.1068 0.7146 1.3574 0.9738 1.3588 1.7892 1.7830 0.8373 0.6415 1.6883 0.9726 0.8011 0.9663 1.1093 0.8859 0.6171 0.9026 0.6561 0.8274 1.2540 0.7524 0.6352 0.7253 1.3503 1.7215 0.9125 0.9578 1.2295 2.1235 1.6041 1.0262 (N(1) + N(8))-acetylspermidine 0.8769 1.0951 1.0506 1.0692 0.9834 1.5107 0.6703 0.8943 0.7005 0.8422 0.9420 1.6835 0.7858 0.6483 1.3170 1.0855 0.9189 0.5926 1.2725 1.3691 0.7725 0.8798 1.8468 1.5735 0.9587 0.8210 1.5523 1.6471 0.9774 1.1972 0.9286 0.9010 1.0166 1.1218 1.5444 1.6219 0.8168 0.5781 1.0258 0.9811 0.8201 1.2874 1.2954 1.4283 1.4490 1.0131 0.6176 0.6926 0.6033 0.8647 0.7975 1.0523 1.7091 1.0685 1.1846 1.3009 1.1379 0.9869 0.9184 1.0199 1.1836 1.2028 1.2767 1.7191 0.5622 0.7055 0.7588 0.9642 0.9151 0.8098 (R)-3-hydroxybutyrylcarnitine 0.5485 2.7895 2.6862 3.2856 0.2172 2.1398 0.2861 2.3108 2.2693 1.2123 0.5073 1.5393 0.2172 0.5170 0.9390 0.5472 0.3994 0.9466 1.0714 0.7268 0.2172 1.3017 2.8927 2.5808 0.6681 0.7503 0.5747 1.2647 0.5154 0.2172 0.5239 1.0773 0.8489 1.5180 1.4444 1.0000 1.6046 2.6976 0.8966 1.0820 0.4556 1.1446 1.2281 1.9179 0.7608 1.6502 0.5863 0.7422 13.5683 1.3999 0.7576 1.1256 0.9180 0.6061 0.3699 0.8382 0.4958 0.8256 0.6904 0.6535 0.5097 1.4883 1.4427 2.6250 0.7061 1.2381 3.2778 2.6415 2.7849 0.5603 (S)-3-hydroxybutyrylcarnitine 0.8117 1.4222 1.8760 1.7955 0.6428 1.3037 0.2245 0.9697 1.2086 0.9219 0.2245 1.1943 0.7427 1.3887 1.1010 1.4177 0.4919 0.7869 1.0606 0.9510 0.3510 1.0859 2.8739 2.2124 1.2852 1.4491 0.9543 1.4020 0.6746 0.2245 0.6532 0.9799 0.8681 1.0201 0.9056 0.9429 1.1684 1.8985 1.9465 1.4369 0.5139 0.7470 1.1585 1.1071 0.7039 1.0345 0.4229 0.4486 2.4972 0.9202 0.9450 1.5193 2.1909 1.3562 1.2458 1.7891 0.3713 0.4760 0.6358 0.7007 0.5760 0.8983 1.0743 1.8162 0.6179 1.0153 0.7501 0.9847 1.3436 0.6182 1-(1-enyl-oleoyl)-GPE (P-18:1)* 0.6632 0.5925 0.6539 0.7859 0.5925 0.5925 1.4550 0.5981 0.9614 1.9148 0.8633 0.5925 1.2409 0.7929 1.0793 1.0386 0.8956 0.7101 0.8575 1.2501 1.4213 0.9059 1.7956 1.3328 1.0720 0.6417 0.8090 0.5925 0.7987 0.5925 1.7485 1.1765 1.4541 1.5386 1.4968 0.8999 0.7156 0.5925 1.3834 1.2493 1.1140 1.5382 0.9407 0.8064 1.1072 0.5925 1.3836 0.5925 0.6499 0.7648 1.7285 1.0593 0.6103 0.5925 0.6137 0.5925 1.9981 1.3333 1.3835 1.3796 0.8663 0.5925 0.5925 0.5925 0.6051 0.5925 0.5925 0.7991 0.5925 0.9152 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)* 1.4579 1.2124 0.8853 0.8463 0.7076 0.8456 1.2822 1.1956 1.0987 0.8639 0.9982 1.2086 1.0018 0.9619 1.0330 0.8429 1.4882 0.8841 0.7286 0.7674 0.9109 0.8962 1.0192 0.8981 0.8529 0.7397 1.2598 0.8903 1.3029 1.0134 1.1797 0.9420 1.3405 1.1465 1.1047 1.0096 1.1991 0.7543 0.6843 0.6689 0.5718 0.6889 1.0394 0.9750 0.9703 0.9456 1.4623 1.0170 1.0840 0.7606 1.3040 1.2227 1.2385 0.8810 1.0363 1.0113 1.1829 0.9887 1.3344 1.1967 1.7681 1.0964 1.1537 0.8545 0.6628 0.6790 0.9235 0.9130 1.0122 0.8015 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)* 2.2828 0.7361 0.9956 1.0072 0.5998 0.6026 1.5134 0.8123 2.2861 0.6743 1.6702 0.8307 1.3683 0.6614 1.0222 0.5627 2.0565 0.5364 0.7709 0.5750 1.0044 0.7264 1.5892 0.7970 1.5423 0.5900 1.8399 0.6030 1.3499 0.6155 1.7651 0.7380 2.1646 1.1350 1.4679 1.0943 1.8396 0.5740 0.8800 0.7941 0.9701 0.8927 1.2508 0.8655 1.2234 0.8318 1.9232 0.7575 2.2496 0.7502 2.2960 1.0299 2.1280 0.7450 1.1662 0.6930 2.2194 0.9029 2.0594 1.1727 2.0312 0.8103 1.2682 0.7406 0.7887 0.6075 1.0787 1.2374 1.0551 0.6408 1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)* 1.7386 1.5362 0.5710 0.4413 0.8715 0.9488 0.9400 0.7074 1.3570 1.1617 1.4427 1.0641 1.0057 0.9592 0.9943 0.7344 1.3691 0.7950 0.9459 0.8181 0.8707 0.8722 1.1972 1.1839 0.9273 0.8064 1.0163 0.7695 1.3299 1.1108 1.3174 0.8292 1.1077 1.0259 1.3333 1.1095 1.1032 0.8291 1.0588 1.0300 0.6188 0.6675 0.9908 0.8667 0.9948 0.9856 1.1459 0.7792 1.0101 0.7199 1.0590 1.0111 1.3012 1.2155 1.0906 0.8508 0.9342 0.7819 1.1167 0.8017 1.6515 1.1349 1.0262 0.6929 1.0182 0.9747 1.1538 0.8365 1.0052 0.8683 1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)* 2.6585 0.7974 1.8370 1.0551 0.5308 0.6109 0.6349 0.5615 1.9932 0.5668 2.0275 0.5698 1.1521 0.5942 1.2545 0.6559 2.3664 0.4364 1.0858 0.8811 1.0272 0.9368 2.0940 0.9936 1.1539 0.5431 1.6220 0.5751 1.0969 0.5287 2.4048 0.8947 1.6282 0.8007 1.7931 1.0064 1.2013 0.4850 1.2564 1.1577 1.0754 0.6112 1.2138 0.8020 1.1266 0.6758 1.2935 0.5587 1.7302 0.6627 1.7870 0.7210 2.1016 0.9850 1.0150 0.5694 1.7268 0.6288 1.0685 0.5628 1.9593 0.6006 1.1765 0.5771 1.0986 0.7093 0.9619 1.1184 0.8855 0.5605 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* 1.3120 1.3572 0.5713 0.6054 1.2445 1.2944 0.8777 0.7487 1.0289 1.0306 1.0153 1.0220 1.0847 1.0401 0.7617 0.7860 0.8889 0.8208 0.8836 0.9087 0.7843 0.8739 1.2958 1.3835 0.9947 0.9878 0.7874 0.7106 1.1503 1.0320 0.9383 0.7867 1.0053 1.1557 1.0282 1.0601 1.0535 1.0582 1.1565 1.1947 0.7570 0.8928 0.9948 1.0074 1.0548 1.0992 1.1516 1.0889 1.0678 0.8867 0.8975 0.9519 0.7614 0.7487 1.0052 0.8952 0.8112 0.7185 1.0547 0.8643 1.2509 1.2345 0.7549 0.7791 1.0360 1.0602 1.2548 0.9556 0.9053 0.9090 1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)* 1.8453 0.9682 1.5264 1.3685 0.9448 1.0088 1.0824 0.9033 1.3997 0.6364 1.6927 0.7880 1.4556 0.9927 0.9060 0.9737 1.8631 0.7787 0.9435 0.9202 0.9247 0.8791 1.5392 1.0031 0.9969 0.5413 1.2888 0.6724 0.8809 0.6805 1.7559 1.0822 1.6359 1.1042 1.7156 1.7020 1.3057 0.8011 1.5175 1.3788 1.3490 1.0638 1.0770 0.9318 1.1156 0.9294 1.4625 0.9937 1.5528 0.8461 1.3175 0.9942 1.2733 0.8943 0.8117 0.6482 1.1880 0.6393 0.9505 0.7497 1.5103 0.7649 1.1638 0.7457 1.0530 0.8655 1.0058 1.2275 0.8833 0.9186 1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)* 1.5235 1.6767 0.7548 0.7177 1.2094 1.2530 1.1326 1.0036 0.8660 0.8486 1.1484 1.4146 0.9964 1.0874 0.6486 0.6492 1.0962 1.0634 0.8578 0.9914 0.7333 0.7542 1.4243 1.5662 0.9324 0.8231 1.0050 0.8023 1.2939 1.1102 0.9589 0.8702 0.8343 0.7924 1.1157 1.0890 1.4342 1.2124 1.4519 1.3835 0.7392 0.8578 1.1767 1.2136 0.9936 1.0364 0.8794 0.9494 1.2405 1.0324 0.9827 1.2044 0.8316 0.7072 0.8736 0.8263 1.0064 0.9086 1.3163 0.9876 1.3225 1.2550 0.7925 0.8642 0.8061 0.8427 1.4974 1.0214 0.9738 1.0511 1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)* 1.4325 1.4099 0.6564 0.6580 1.0358 1.0752 1.0191 0.8754 1.0351 0.9283 1.1577 1.1623 1.1262 1.0238 0.6272 0.5540 1.1218 0.8547 0.7490 0.8094 0.8489 0.9000 1.3161 1.2413 0.9191 0.8746 0.9912 0.7474 1.1883 0.9636 1.1541 0.8376 0.9674 1.0088 1.1932 1.1198 1.0353 0.9195 0.9945 1.0055 0.8263 0.9303 1.2758 1.2433 0.9596 0.9770 1.2017 1.0794 1.3034 1.0796 1.3511 1.3024 1.0102 0.9414 0.9339 0.9232 1.2537 1.1055 1.1061 0.9545 1.3535 1.2587 0.7707 0.9332 0.9138 0.9420 1.1858 0.9002 0.9849 0.9331 1-(1-enyl-palmitoyl)-GPC (P-16:0)* 1.0773 0.8839 0.8123 0.9528 0.9015 0.8281 1.3299 0.9200 0.5278 1.6696 1.0688 0.9051 0.8497 0.8246 1.0592 1.1852 0.9176 0.9166 1.0236 1.2257 1.4633 1.3339 0.8801 0.9983 1.0760 0.9383 0.8127 0.5262 1.0017 1.1106 1.2123 0.8014 1.0992 1.2765 1.2759 1.1472 0.7081 0.7458 0.8991 0.9773 0.7937 0.9371 1.1229 1.2921 1.2921 0.8606 0.9853 0.7148 0.8360 1.2579 0.9927 1.0107 1.0704 1.0847 1.3801 1.4015 1.5723 1.3076 1.5284 1.5837 1.1584 1.0430 0.7655 1.0073 0.9157 0.9114 0.9035 1.1388 0.8505 0.7584 1-(1-enyl-palmitoyl)-GPE (P-16:0)* 1.2810 0.6623 0.9338 1.0098 0.8921 0.8054 1.5576 0.8785 1.1496 1.6569 1.6406 0.8514 1.2010 0.7469 0.9902 0.9733 1.1399 0.7016 0.9369 1.0575 1.5843 1.2144 1.6302 0.8356 1.3690 0.7121 1.1555 0.3234 0.9548 0.8695 1.6259 0.9782 1.5089 1.4997 1.4319 0.8470 0.7582 0.6166 1.0294 1.0330 1.0950 1.3025 1.0888 1.2633 1.1367 0.6533 1.2450 0.5712 0.9162 0.9829 1.7329 0.9226 1.5990 0.6338 1.0171 0.7578 2.1628 1.4504 1.9019 1.6596 1.1556 0.7344 0.7545 0.8290 0.8787 0.5935 0.8590 1.4926 0.7361 0.6058 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)* 2.4294 0.9834 0.9601 0.8787 0.7166 0.7136 1.4853 1.0166 1.8569 0.6846 1.2198 0.9126 1.3623 0.7203 1.1898 0.7246 1.8615 0.5893 0.8225 0.7042 1.0765 0.8846 1.5573 0.8756 1.7454 0.7270 1.8452 0.7300 1.1687 0.7427 2.0830 0.9097 2.1486 1.3024 1.2259 1.0615 1.5183 0.5828 0.6133 0.5765 0.8588 0.6523 1.0871 0.7352 1.4413 0.9873 1.5305 0.7014 1.7132 0.7645 2.1985 1.2141 1.4285 0.5016 0.9356 0.5955 1.9328 0.9024 1.8875 1.2254 2.5416 1.0537 1.4950 0.7740 0.5589 0.5006 1.0127 1.0840 1.0387 0.6365 1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)* 2.0164 0.9753 1.1381 0.8336 0.8749 0.8239 0.8772 0.6178 1.1093 0.6317 1.5295 0.7159 1.1738 0.7888 1.0516 0.7084 1.8133 0.5953 1.1297 0.9307 1.0395 1.0025 1.7085 1.0464 1.1297 0.5857 1.3204 0.6190 0.9033 0.5801 2.0582 0.9975 1.2025 0.8755 1.3405 1.0443 1.1328 0.6369 1.5482 1.3515 1.2062 0.7389 1.2428 0.8739 1.6558 0.9743 1.1625 0.7378 1.6995 0.8092 1.6480 1.0161 1.5135 0.9720 0.8689 0.5254 1.5356 0.7922 0.9496 0.7033 2.1873 0.8353 1.3296 0.7589 1.2893 0.9839 1.1140 1.1723 0.9750 0.7776 1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1) 1.8386 1.0907 1.4568 1.0356 1.0363 0.8046 1.1491 0.7231 1.0719 0.6870 1.2642 0.7321 1.1603 0.7318 0.8819 0.7971 1.6560 0.6093 0.9313 0.9332 0.8844 0.9710 1.4860 0.9096 1.0290 0.4519 1.2929 0.7167 0.7546 0.4884 2.4099 1.1895 1.4263 1.0856 1.1071 0.8929 1.3603 0.7359 1.3910 1.0103 1.4891 0.7924 1.0545 0.8561 1.5942 1.0672 1.5280 0.8695 1.7962 0.7715 1.5450 0.9897 1.2936 0.8775 0.8062 0.5055 1.2980 0.5109 1.0249 0.6273 2.4029 0.8137 1.5280 0.6375 0.7931 0.7921 1.0747 1.5037 0.9108 0.8230 1-(1-enyl-stearoyl)-GPE (P-18:0)* 1.2122 0.6608 0.9114 0.8323 0.8076 0.6409 1.2360 0.7772 0.7627 1.5530 1.3778 0.7869 1.0818 0.6620 1.0277 0.9723 1.0870 0.5479 0.9356 1.2044 1.8561 1.4678 1.6046 1.0438 1.5319 0.7952 0.9441 0.2822 0.6983 0.7343 1.8227 1.1560 1.4397 1.5664 1.3528 0.8627 0.7826 0.5514 1.0140 0.9838 1.1430 0.9287 1.3649 1.1628 1.8172 0.7975 1.0068 0.5839 0.9601 1.0929 1.6900 1.0979 1.2132 0.7644 0.7935 0.8011 2.4180 1.6166 1.9165 1.4309 1.4474 0.8306 1.1593 0.9932 0.7453 0.6713 0.7814 1.3032 0.8146 0.7855 1,2,3-benzenetriol sulfate (2) 0.8930 0.3007 0.2096 0.2096 1.0000 1.1866 0.5313 0.2096 1.0900 0.9716 0.2096 0.2096 2.1843 0.2096 0.2096 0.2096 1.4104 0.4982 7.7338 0.2961 0.2096 1.0690 0.2096 0.2096 0.2096 0.2096 0.2096 104.8372 0.2096 5.3425 0.4804 0.2096 0.5493 0.2096 0.2096 0.2096 0.7300 0.6862 1.6834 4.8453 66.8683 0.5701 4.9393 0.9189 0.6533 2.3804 1.0811 7.5786 5.4717 2.3270 26.0457 14.9251 17.6569 0.2096 0.9018 0.6175 0.2096 0.6234 0.2096 1.1617 0.2096 0.4087 0.5523 0.6569 0.6626 0.8865 5.9572 0.3977 0.2096 1.4078 1,2-dilinoleoyl-GPC (18:2/18:2) 1.1741 0.5999 0.4535 0.3636 0.9601 1.2258 0.8701 0.6046 0.8628 0.9350 1.4106 0.6652 1.2584 1.1906 1.1945 0.9644 1.5953 0.8208 1.4113 1.4625 1.2991 1.5117 1.2135 1.1006 0.8136 0.7486 0.8223 0.7697 0.8362 0.7222 0.9660 1.0340 1.2244 1.2256 1.4463 1.5769 0.8511 0.9338 1.8671 1.5908 1.6835 0.9998 1.1389 0.9860 1.4429 0.9629 1.1401 0.8795 0.9419 1.2435 1.3026 1.0098 1.1126 1.2046 1.0002 0.5866 0.7943 0.8946 0.8103 0.9098 1.2232 0.7632 0.7375 0.7137 1.5725 1.6089 1.1497 0.4831 0.7731 1.0014 1,2-dipalmitoyl-GPC (16:0/16:0) 1.3755 1.2480 0.7541 0.7630 1.4712 1.2867 0.9370 0.7799 1.2849 0.9356 1.1063 1.1590 1.6757 1.2630 0.8698 0.7915 1.1274 1.0129 0.8022 0.9465 1.2605 1.0400 1.0276 0.9849 0.9210 0.9239 0.9871 0.9207 0.9164 0.9817 0.9203 0.7491 1.0356 1.0150 1.0939 1.1774 1.2452 1.0356 0.9328 0.9819 1.1439 1.0171 1.0570 1.0256 0.8733 0.9374 1.3465 1.3256 0.9952 1.0048 1.0951 0.9333 0.8802 0.8361 0.9405 0.8679 0.9467 0.8532 1.0134 0.9031 1.0663 1.1117 0.7916 0.9064 1.4363 1.3656 1.1379 0.9700 1.1026 0.9729 1,5-anhydroglucitol (1,5-AG) 1.2857 1.3381 1.0842 0.9741 0.7884 0.9373 1.0843 1.0690 0.9117 0.9514 1.3476 1.4361 0.7352 0.7247 1.1035 1.0796 0.9890 0.9611 0.9848 1.0693 0.7232 0.7093 1.0110 1.0342 0.6375 0.5713 1.0607 1.0774 0.7481 0.7519 1.1124 1.0864 0.9210 0.8920 1.2113 1.2106 1.0506 0.9554 1.0982 1.0966 1.0764 0.9605 1.4570 1.3781 0.6169 0.6477 0.7074 0.6901 1.1898 1.3286 1.1275 1.0195 1.0176 0.9824 1.2913 1.3035 0.6608 0.6651 1.0403 1.1239 0.8519 0.9039 0.9223 0.9443 1.5984 1.5112 0.9393 0.8460 0.8959 0.9384 1,7-dimethylurate 2.4337 0.0594 0.1535 0.0206 0.9563 0.0206 0.5542 0.0206 0.0206 0.0206 2.1148 3.1250 3.2260 0.0206 3.7401 0.0206 2.3062 0.0206 0.0206 0.0206 0.4759 0.1635 4.7877 0.0206 3.5685 0.5005 0.9416 0.0206 0.0206 0.0206 0.8193 0.0206 0.0206 0.0206 1.0437 0.0206 1.5432 0.2352 0.0359 0.0206 1.8254 0.0206 1.5126 1.6234 1.0112 0.0206 1.5514 0.0206 3.4393 0.5146 2.1928 1.1736 0.3728 0.0206 1.0000 0.0206 0.3306 0.0392 0.2511 0.0206 0.0621 0.0206 0.0748 0.0206 0.1229 0.2272 1.8604 3.0755 2.7029 0.0206 10-heptadecenoate (17:1n7) 0.6709 1.3524 2.0778 0.8988 0.3973 2.5580 0.7640 1.1094 1.1589 2.5213 0.4598 2.3725 0.2629 1.1497 1.0387 1.0088 0.8345 1.6966 1.2881 0.7119 0.4695 1.3560 2.3867 1.6390 0.9756 0.9559 0.5473 1.2037 1.6429 0.6825 0.4083 0.2827 1.3261 0.9912 0.7106 0.8633 1.7748 1.2726 1.4218 0.7528 0.4227 1.0849 0.5780 1.1302 1.1534 2.1692 0.6987 0.4440 1.5852 1.3759 0.5012 1.1093 1.0395 0.9037 0.1732 0.5916 0.5325 0.8822 0.6246 0.5857 0.2381 0.5424 0.9605 1.4929 0.5545 1.0979 1.0953 2.1977 1.4109 1.1591 10-nonadecenoate (19:1n9) 0.6002 1.0913 2.2255 1.0230 0.3861 2.0717 0.6574 1.0367 1.4845 2.3997 0.4540 2.0329 0.3356 1.0894 1.1451 0.7994 0.7827 1.3173 1.2913 0.7020 0.5081 1.5277 2.2252 1.4492 1.0280 0.9134 0.4860 1.0531 1.5670 0.6816 0.4631 0.2947 0.9770 0.7758 0.7300 0.9454 1.7913 1.1971 1.7069 0.8996 0.4778 1.0587 0.7598 1.2416 1.3197 2.1034 0.7468 0.4781 1.8781 1.4412 0.5114 0.9673 1.0620 0.8997 0.3407 0.7860 0.5340 0.7554 0.8658 0.6755 0.3465 0.5993 1.0327 1.6424 0.6876 1.0332 1.1248 2.4213 1.6601 1.0551 10-undecenoate (11:1n1) 1.2297 1.3214 1.4812 0.8395 0.3484 1.1868 0.5313 0.7210 2.0398 1.8329 1.5296 2.6249 0.8409 1.8349 1.0222 0.5307 0.6911 0.8028 1.4313 0.6413 0.6197 1.2118 2.2604 1.5863 1.3460 1.3630 1.0255 0.9778 1.4224 0.8557 0.6603 0.3305 0.6705 0.8642 0.4729 0.3998 1.1445 1.0624 0.8682 0.7754 0.6578 0.9376 1.2153 1.4616 1.0837 1.4259 0.6870 0.6401 0.7270 0.4531 0.6116 0.7436 0.9329 0.9091 0.6223 1.5310 2.2029 1.4741 1.2626 0.6395 1.1403 1.2512 1.2121 1.3071 0.6748 0.8245 1.3432 1.1336 1.2299 0.8618 12,13-DiHOME 0.4542 1.5630 1.1220 0.7574 1.4646 2.5268 0.9137 0.4542 0.8669 0.7583 1.0080 0.9088 0.4542 0.5312 1.5042 1.4615 1.1068 0.9131 1.6647 0.9920 0.5785 1.0803 1.2057 0.9792 0.8526 0.7424 1.1303 2.0736 0.7958 0.6427 0.6036 0.5042 1.7986 1.2718 1.2450 1.8168 0.6475 1.1344 1.6069 1.9923 1.3991 0.7034 0.6195 0.7265 1.0956 1.7335 1.1820 0.9110 1.3210 2.3652 0.8166 0.8192 1.1159 1.1814 0.8576 1.2283 0.6630 0.9525 0.6449 0.5287 0.8586 0.8883 0.6295 1.1141 1.4531 1.2379 0.8593 1.0696 0.6032 1.0475 13-HODE + 9-HODE 0.9626 1.2094 1.1671 0.9159 1.1111 2.5841 0.9723 1.0166 0.9958 2.0273 0.3642 0.9547 0.2307 0.6840 1.0219 0.9464 1.0640 1.0042 1.5344 0.8845 0.7160 1.0903 1.1954 0.8805 1.0572 0.8598 0.6915 1.4420 1.4157 0.8936 0.3346 0.7176 1.8689 1.1682 1.3102 0.8502 0.9884 1.3917 2.9268 1.1242 1.4390 1.1744 0.8420 1.5651 0.5629 1.7772 0.9580 0.9867 1.6452 0.8948 1.0043 1.5006 0.5175 0.8314 0.4713 1.2228 0.9379 1.5388 0.4310 1.0137 0.2854 0.8442 1.1910 1.6976 0.7996 0.6658 2.2323 1.8759 0.9957 0.8875 16a-hydroxy DHEA 3-sulfate 0.7423 0.9919 0.9282 0.9503 1.1586 0.7585 0.8437 1.1533 0.5242 0.5661 2.6118 3.3805 0.3870 0.4586 3.4118 1.9466 0.4578 0.6729 0.7539 1.0081 1.5641 2.0970 2.3730 2.1439 2.2150 1.7839 0.8464 1.0156 1.1243 1.1009 0.7599 0.6667 0.5670 0.5823 4.1658 3.2788 1.3210 1.3087 3.9170 3.1245 1.2396 1.3403 1.1155 0.9970 0.4134 0.6102 0.9560 0.7342 0.6411 0.2694 0.4682 0.4367 0.9156 1.0030 1.4890 1.4556 0.9574 2.1834 1.3987 1.4870 0.4391 0.3533 1.1330 1.5253 0.9267 0.8854 1.9670 2.9497 0.9227 0.5517 17alpha-hydroxypregnenolone 3-sulfate 0.2132 0.2132 0.9120 0.6929 0.2132 0.2132 0.2132 0.2132 0.4639 1.1876 3.3800 2.7081 0.4422 0.2132 2.6714 2.4008 0.2132 0.2132 0.7379 1.0452 0.9802 1.5634 0.2132 0.2132 0.4372 0.2132 0.9447 0.2915 0.2132 0.7381 0.2132 1.0198 0.2132 0.2132 2.1119 1.5108 0.4631 0.4477 1.4587 1.4458 1.5344 0.6305 1.7930 2.3393 0.2354 0.2132 0.6719 0.5000 1.1130 1.4942 0.2656 0.7713 1.8035 0.6208 1.2921 1.5108 0.3827 0.6370 1.1183 1.1158 1.3746 2.3895 0.5617 0.4697 2.7190 1.7134 1.4633 0.8075 0.8870 0.8435 1-arachidonoyl-GPC* (20:4)* 0.7301 0.7639 0.7924 0.8610 0.9300 0.9015 1.8302 1.1310 0.5775 2.1482 1.0678 1.0178 1.1990 1.1632 1.1305 1.2300 0.8603 1.0057 0.9129 1.0904 1.4227 1.2419 0.7662 0.8337 1.1123 0.8763 0.8382 0.4029 0.9170 0.9943 0.9442 1.0357 1.1127 1.4118 1.4004 0.8247 0.8716 0.9531 0.6565 0.6397 1.0006 1.1796 1.1958 1.2106 1.3225 0.9551 1.1750 0.9508 0.9994 0.9637 1.2740 1.3618 0.8967 0.8742 1.0488 1.2421 1.4751 1.5028 1.4420 1.4990 0.9773 0.8889 0.6893 0.9807 1.0052 0.8970 1.0786 1.8761 0.9351 0.8619 1-arachidonoyl-GPE (20:4n6)* 1.0083 1.0243 0.9993 1.1122 0.9691 1.0071 1.5145 0.9596 0.8365 0.9811 1.1489 0.8922 1.2159 1.0853 0.9420 0.9482 0.9006 1.0435 1.0914 1.1480 1.1835 1.0108 0.7375 0.7550 1.0886 0.7337 0.8146 0.7068 1.0528 0.8412 0.8248 0.6860 1.1901 0.9547 1.3824 1.0007 0.9561 1.1948 0.9509 0.8759 1.0416 0.7919 1.0256 0.9449 1.3210 1.0935 0.8852 0.7267 1.5084 1.6435 1.0328 0.9674 0.8358 0.9627 0.8214 0.8069 1.1256 0.9856 1.0250 0.9293 1.0144 0.6877 0.8604 1.1804 1.3865 1.2414 1.1500 1.8090 1.0638 0.8237 1-arachidonoyl-GPI* (20:4)* 0.7761 0.7850 1.1917 0.7962 0.6891 0.7382 1.8607 1.0124 1.0048 1.0041 1.2408 1.0525 1.1689 0.9794 1.1531 0.9294 0.8011 0.8943 1.2461 1.7703 1.5280 1.3789 0.9746 1.0120 0.9959 0.9372 0.7865 0.5221 0.8644 0.9933 1.0134 0.8847 1.1929 1.5383 1.1043 0.6625 1.4143 0.9452 0.9630 0.9502 0.9434 1.5010 0.9975 1.1741 1.4754 0.8704 1.1277 0.8202 0.9213 0.5358 1.2056 0.9341 1.1032 0.6107 0.6702 0.9778 1.4406 1.5296 1.2444 1.2768 0.7735 0.8428 0.7821 1.0451 1.8264 1.4402 1.2516 1.2889 0.8986 1.0025 1-carboxyethylphenylalanine 1.0947 0.8278 0.7377 0.6909 1.3532 0.9841 1.4540 0.9687 0.5964 0.7428 1.0067 1.1690 5.5244 1.3430 0.8449 0.6014 1.2550 0.5204 0.7942 1.2830 1.1682 0.5077 1.1283 0.9933 0.9624 0.4869 1.3121 1.2576 1.3717 1.1888 1.3561 0.5679 0.7705 0.7786 1.0369 1.8712 0.8305 0.7361 1.2318 0.9533 1.6064 0.9891 0.9714 0.9422 1.4258 1.0238 1.0937 1.1079 0.9128 0.8940 1.0877 0.9303 0.8232 1.0200 1.3746 0.8762 1.0287 0.9886 0.7168 0.5471 1.4175 1.0109 0.8367 1.0917 1.4151 1.0435 0.8541 1.4310 0.9444 1.0320 1-carboxyethylvaline 1.5470 0.4977 0.4001 0.4001 1.2199 0.9761 1.4598 0.7153 0.7288 0.5591 1.6448 0.7158 3.3329 0.9266 0.4001 0.4001 1.3366 0.4001 0.8451 1.4146 1.9274 1.0239 0.8839 0.7799 0.4001 0.4001 1.3206 0.9488 1.4137 1.8412 1.6404 0.6698 1.1184 0.8437 0.7284 2.1951 1.1634 0.6957 1.2251 0.7918 2.7091 0.6946 0.7363 0.7297 1.8553 1.1049 1.1106 1.0560 0.8469 0.8613 0.8898 0.4890 0.9529 1.0000 1.2021 1.1785 1.5492 0.9993 0.6558 0.4001 1.7791 1.1495 0.8591 0.7854 2.2037 1.1485 0.9577 1.1219 1.0563 0.8729 1-dihomo-linolenylglycerol (20:3) 0.2571 0.7782 3.2515 1.1233 0.9686 1.0278 1.1555 0.4586 1.3460 1.8311 1.2329 0.7868 1.0915 1.0507 0.9386 0.5278 0.7923 1.0343 0.9937 1.7535 1.5050 2.0309 1.1164 0.9353 1.0063 0.4169 0.9307 0.5439 0.9171 0.9905 0.6897 0.2680 1.6535 1.7647 1.0329 0.6444 0.5262 1.3543 0.8704 0.6255 0.6189 2.6325 0.3678 1.5263 1.8882 0.4553 1.0726 1.0299 1.4622 0.6114 0.6918 1.1764 0.5541 0.6486 0.2571 0.7325 1.2753 2.9831 0.7524 0.7064 0.2571 0.2571 0.2571 0.9988 2.6210 2.5233 1.0012 1.2770 0.9158 1.3657 1-linolenoyl-GPC (18:3)* 0.7168 0.6525 1.0386 0.5069 1.5889 0.8503 2.5436 0.6084 0.4622 1.1548 2.0076 0.4724 1.6343 0.7275 1.7899 1.0613 0.9358 0.6518 1.7574 1.0461 2.9084 1.5260 0.6463 0.6600 1.2319 0.8652 0.6905 0.5035 1.2824 1.5082 1.2753 0.5739 1.2495 0.9614 1.7473 0.7086 0.5669 0.6413 1.7838 0.9015 2.1202 0.8276 1.1889 0.8576 1.3579 0.6345 0.8913 0.5166 0.4751 0.7559 1.7272 0.9361 1.2196 1.4067 1.2480 0.9072 1.4418 1.0130 1.3827 0.9533 1.8221 0.8588 1.0849 0.8098 3.9088 1.3120 2.6791 4.2292 0.9870 0.6225 1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)* 1.1321 0.7211 0.4677 0.4493 1.1358 1.1489 1.4327 0.8195 0.7283 0.6774 1.1272 0.8239 1.3367 1.1683 1.1796 0.8936 1.2641 0.7778 0.9317 0.9419 1.0151 1.0529 1.1977 0.9634 0.8651 0.7459 0.9424 0.9930 1.0565 0.8939 1.0070 0.8015 1.2636 1.2249 1.1468 1.2994 1.2307 0.9379 0.7116 0.6597 1.3989 1.0169 0.9831 0.9673 1.8131 1.2539 1.3764 1.3397 0.9570 0.8296 1.4635 1.4356 0.8004 0.7038 0.9121 0.7322 1.4921 1.1283 1.0789 1.1164 1.1209 0.7831 0.6673 0.6267 1.2859 1.1683 1.3503 0.8153 0.8132 0.9792 1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)* 0.8847 0.5399 0.7258 0.2974 0.8915 1.0131 1.0024 0.6317 0.9777 0.9974 2.0255 0.5125 2.2839 1.3188 1.9999 0.9341 2.3768 0.9482 2.5703 1.6528 1.6307 1.7899 0.7314 0.8920 0.9817 1.2530 1.0264 1.1899 1.2629 0.9976 0.8125 0.6701 0.7915 1.0821 2.2519 1.0895 0.6004 0.7122 3.3270 1.3952 1.5468 0.8996 0.8064 0.9025 1.6190 0.7177 1.2476 1.0391 0.4248 0.9566 1.2760 1.0337 1.1769 1.5743 0.8308 0.6795 1.4660 1.2010 1.0073 0.7958 1.7356 0.7938 0.7594 0.5428 2.7974 1.8099 0.2974 0.2974 0.6848 0.9927 1-linoleoylglycerol (18:2) 0.4320 0.8633 1.6491 1.2681 0.4579 0.6815 0.4734 0.7733 1.1249 1.5346 0.9927 0.8631 0.7885 1.1508 0.8392 0.9377 1.1455 1.1391 1.0752 1.7437 0.9424 1.2260 1.0118 1.4292 1.0684 1.0073 1.2961 0.7108 0.8458 0.7053 0.7445 0.8728 1.3819 1.3291 1.5249 0.7830 0.7891 1.1747 0.9864 1.0136 0.7589 3.4652 0.5554 2.0428 1.7568 0.4512 1.3474 0.8660 1.7041 0.7940 0.9666 1.4141 1.4292 0.4084 0.4344 0.5722 1.2710 2.1322 1.2952 1.5666 0.6257 0.6223 0.2758 2.2417 1.5314 2.1108 0.7273 0.7433 0.4587 2.4034 1-linoleoyl-GPC (18:2) 0.7866 0.7926 0.6771 0.6945 1.0903 0.8891 1.1708 0.7305 0.5116 1.6144 1.3399 0.7752 1.1906 0.9079 1.4216 1.3373 0.9685 1.0399 1.2968 1.4212 1.8535 1.4868 0.9971 1.0386 1.2240 0.8625 0.7287 0.4492 0.8497 0.9951 0.9673 0.9469 1.3517 1.3175 2.0486 1.0029 0.6732 0.9350 1.3351 1.3697 1.3516 1.0366 1.2707 0.9680 0.9963 0.7077 0.7405 0.5116 0.9927 1.0771 1.1261 0.8732 1.0122 1.0769 1.0878 0.8648 1.0945 1.1606 0.9885 1.0484 0.9859 0.8167 0.7594 0.9412 1.5295 1.0286 1.0037 1.3524 0.8885 0.7900 1-linoleoyl-GPE (18:2)* 0.8946 0.9749 0.8240 0.9051 1.2591 1.0851 1.3507 0.6383 0.6454 1.0338 1.5724 0.8219 1.5450 0.9329 1.2975 1.2137 1.1418 1.1795 1.3872 1.3642 1.9618 1.2035 0.7567 0.8112 1.1867 0.8092 0.6837 0.5905 0.8702 0.7050 0.7158 0.7766 1.2619 0.8593 2.1239 1.0251 0.8509 1.3974 1.7773 1.7758 1.8223 0.8352 1.3037 0.8131 1.1550 0.8983 0.8076 0.5834 1.6530 2.2417 0.9575 0.7492 1.0053 1.1955 1.0897 0.6427 0.8870 0.8337 0.8006 0.8055 0.9947 0.7212 0.7614 1.0630 3.4339 2.1881 1.4117 1.8421 1.1059 0.8438 1-linoleoyl-GPG (18:2)* 0.7692 1.1045 0.8194 0.5982 0.4843 0.4817 1.1078 1.1418 0.9927 1.3354 0.8933 0.8327 1.5791 1.0171 0.9551 0.8972 1.1279 1.0200 1.1953 1.2623 1.0671 0.6213 0.4817 0.8397 0.8804 0.8483 1.1241 0.9113 1.1438 0.7211 1.1375 1.0000 1.0452 1.0025 1.6199 0.9415 1.3129 1.0476 0.9713 0.9912 0.8483 0.9446 0.8362 1.0829 1.6619 1.0653 0.9322 0.9269 0.7178 1.3452 0.9528 0.9354 1.4294 1.1417 0.9577 0.8816 1.1011 1.1655 0.8878 0.8545 1.1086 1.0458 0.7552 1.1663 2.1825 1.4618 1.0088 1.2496 0.9409 0.7521 1-linoleoyl-GPI* (18:2)* 0.7001 0.7652 0.9245 0.6964 0.7916 0.9506 1.1632 0.8245 0.9105 1.3547 1.3296 0.7314 1.7529 1.3134 1.3962 0.9105 1.0812 1.1114 1.3078 1.8433 1.5726 1.4424 0.8733 0.7234 0.8215 0.9790 0.9717 0.7124 0.8551 1.0210 1.2146 1.2496 1.1408 1.5649 1.4874 0.7194 1.4752 1.0289 1.1543 1.1994 0.9995 1.3162 0.8397 0.9543 1.4858 0.7932 1.0347 0.8793 0.7497 0.6066 1.4641 0.9766 1.1450 0.8290 0.6456 0.8533 1.0349 1.0701 0.8490 0.9909 0.8747 0.7177 0.7582 1.0108 3.9339 2.5357 1.5599 1.6800 0.8383 1.0005 1-methyl-4-imidazoleacetate 0.9688 1.0103 0.9940 0.6396 1.2054 1.2276 1.3603 0.5077 1.9249 1.0060 0.6911 0.9216 1.1106 1.0639 0.9463 0.7658 0.6628 0.6223 1.1186 1.2875 0.7830 0.5789 1.6139 1.3976 0.9357 0.8223 1.1509 0.7030 1.1802 0.8464 0.6923 0.4829 1.0427 1.2868 1.0654 1.1237 1.1311 1.2174 1.0014 0.8853 1.1356 1.0742 0.8357 1.0175 1.2446 1.0914 0.9240 0.7468 1.0876 0.9986 1.1092 0.7906 1.3899 1.2171 1.1453 1.0550 0.8317 0.6961 0.7653 0.8169 0.7742 0.7909 0.4553 0.9516 1.1070 0.9737 1.1480 1.1719 0.9428 0.9491 1-methyl-5-imidazoleacetate 1.2016 0.0992 1.0619 0.0476 0.0476 0.0476 2.0537 0.0476 0.4099 0.0476 4.8929 0.9381 0.5453 0.0476 1.6028 0.3001 2.7129 0.0476 1.6044 0.3080 1.2427 0.0884 1.4283 0.0476 0.3513 0.0476 1.4670 0.0897 2.8996 0.3008 1.6383 0.2393 4.9666 0.4050 1.4935 0.0910 0.9255 0.3282 1.4173 0.0476 0.0476 0.4318 0.0476 0.1725 1.5855 0.1621 1.4305 0.0476 1.9657 0.0476 2.9703 0.0476 9.7163 2.4467 4.1190 0.6175 3.8300 0.0476 0.1385 0.0476 1.0745 0.1924 0.8921 0.0780 1.7933 0.4174 0.7312 0.0476 2.0161 0.0476 1-methyladenosine 0.9901 1.0341 0.6752 0.7242 0.8872 1.2020 0.8331 0.7949 0.8432 0.8639 1.0241 1.1822 1.0213 0.7989 1.0940 1.0099 1.0343 1.0467 1.1528 1.1902 0.9872 0.9265 1.1739 1.0986 0.6870 0.5975 1.0367 1.3060 1.1634 1.0374 0.7567 0.9795 0.8333 0.9411 0.9365 1.1221 1.0182 0.8826 0.9693 1.1574 0.8740 0.8473 0.9199 0.9509 0.9979 0.9205 0.9590 1.0900 0.9302 1.0505 0.9024 0.9559 1.2542 1.2511 1.1091 1.1169 1.0225 1.0545 0.9690 0.7623 0.9948 0.8394 1.1000 0.9948 1.1407 1.1173 1.1933 1.2982 1.2712 1.0021 1-methylhistidine 0.9525 1.0904 0.8998 0.8168 0.7769 0.9229 1.0115 0.6895 0.6612 0.6460 1.0744 0.9844 0.7510 0.8389 1.3954 0.7945 1.4488 0.7917 1.4482 1.1464 1.2150 0.9885 1.5901 1.1480 0.6752 0.5780 1.6451 1.1990 1.1280 1.1093 1.6249 0.8228 1.5500 0.8572 1.1323 1.0617 1.2423 0.7441 0.8817 1.0499 0.6878 0.6941 1.5059 0.9407 1.6222 1.0754 1.1432 0.6616 1.3407 0.8793 0.9996 0.7265 1.9759 1.0004 1.2774 1.1199 1.2064 0.7876 1.0118 1.4943 1.0294 0.8955 0.8547 1.4998 0.8929 0.5242 1.2791 0.6586 0.8416 0.9583 1-methylnicotinamide 2.7529 3.5804 0.7348 1.4972 0.6121 0.9439 0.6739 0.8736 1.2390 1.0414 1.5341 1.2906 1.4897 3.3038 1.9800 0.9377 2.2609 2.0694 1.0675 0.3641 0.5133 0.8648 1.4403 1.4382 0.8499 0.7397 1.0758 0.8907 0.8390 0.4914 0.8309 0.9586 1.3004 1.5779 0.8747 0.4150 1.1792 1.0007 0.4198 0.6560 1.1879 0.9830 1.0143 0.7040 1.7536 1.3531 1.7279 1.6571 1.9026 1.6830 0.7657 1.0462 1.0781 0.9307 0.7272 0.8208 1.1396 0.7951 1.2984 0.8396 0.7784 0.6047 0.6773 0.8979 0.5337 0.9933 1.9036 2.5317 2.1883 0.9993 1-methylurate 7.6183 1.0263 1.4573 0.8883 2.8706 0.6609 0.9780 0.2612 0.3722 0.3413 8.2048 10.0164 8.7361 0.6258 12.3761 0.7022 5.7325 0.7954 0.8765 1.0000 2.1616 1.0481 19.5466 0.7226 9.2508 2.1123 3.4242 0.6828 0.6086 0.7876 3.1648 0.5273 0.6826 0.6222 4.5804 0.6669 4.9397 0.8412 0.6031 0.4815 8.0010 0.4534 11.0890 9.7720 5.1240 0.6782 4.7734 0.4652 11.0919 1.8419 6.0313 3.4220 7.5343 0.4937 5.9548 0.5477 2.1898 0.5165 1.0235 0.2612 0.6292 0.4483 0.8936 0.4635 0.6594 0.9765 8.0031 19.5019 6.9770 0.5016 1-methylxanthine 1.7060 0.0457 0.2912 0.0457 0.9463 0.0457 0.3533 0.0457 0.0457 0.0457 1.9558 2.7563 2.8163 0.0457 4.5829 0.0457 1.3669 0.0457 0.0457 0.0457 0.6424 0.1939 5.4300 0.0457 4.1327 0.6937 0.5205 0.0457 0.0457 0.1363 0.9939 0.0457 0.0457 0.0457 1.0061 0.0457 2.6798 0.4499 0.0897 0.0457 2.7209 0.0745 5.0716 4.6886 2.2149 0.0457 2.5538 0.0457 6.7846 0.9340 2.4102 1.0000 2.3768 0.0457 2.2728 0.0457 0.9205 0.1161 0.6216 0.0457 0.2862 0.0526 0.2137 0.0457 0.1162 0.2275 4.2834 10.0403 2.6698 0.0457 1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)* 2.5561 0.9548 0.6478 0.2581 2.3340 1.0772 2.2996 0.6655 1.8215 0.7793 1.7449 0.7735 3.2342 2.2030 1.0116 0.5675 2.0691 0.9884 0.8314 0.6360 2.1831 1.2443 0.8944 0.5720 1.3044 0.7375 0.9543 1.8443 1.2934 1.2852 1.6712 0.6811 0.8614 0.6276 1.3902 0.8529 1.9704 0.9730 0.4418 0.2628 2.6043 0.9155 0.8640 0.3484 2.0099 1.4548 4.5187 4.4401 0.5107 0.8307 2.8406 1.6311 0.5290 0.5666 1.4669 0.7014 1.4949 1.2019 1.1235 0.8824 1.1556 0.4996 0.5812 0.5352 3.4377 3.8623 1.0270 1.5651 0.9587 0.9299 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) 2.6351 1.0933 0.6073 0.3681 3.8892 1.3784 2.7883 0.5430 2.5164 0.7087 1.8946 1.0022 2.8150 1.1190 0.8690 0.4288 1.0353 0.6927 0.6578 0.5378 3.6875 1.1453 1.3366 0.8093 1.2030 0.6372 0.7354 1.2191 0.9978 1.4603 1.8348 0.4170 0.6083 0.4084 0.9938 0.5766 2.4937 0.9691 0.5586 0.5107 3.6454 0.9567 1.4859 0.7967 1.4108 1.0366 4.2289 2.6989 0.8886 0.9091 2.2621 0.7851 0.7592 0.9351 2.3538 0.7007 1.4375 0.8394 1.0309 0.4755 1.5700 0.7756 0.8633 0.6993 6.8151 6.0773 2.8435 2.1617 1.2370 0.7671 1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)* 1.0026 0.9686 0.8243 0.6342 1.0676 1.3151 0.9730 0.9246 1.0006 0.7936 0.7848 0.8449 1.4467 2.1194 0.7681 0.9994 1.2310 1.3318 0.7688 1.1078 1.1694 1.7667 1.2808 1.5467 1.0761 1.0995 0.6111 0.9076 0.9657 0.8953 0.9589 0.9670 0.9665 1.3113 1.0808 1.6764 1.6958 1.6288 1.0080 0.9149 1.3720 1.6464 0.7277 0.8271 1.6538 1.4821 1.1882 1.6807 0.9074 1.2200 0.7239 1.0682 0.4581 0.4740 0.4876 0.8580 1.4022 1.2686 0.9920 1.1684 0.8194 0.8240 0.4944 0.6242 0.8561 1.2493 0.6269 0.5204 1.3613 1.5706 1-oleoyl-2-docosahexaenoyl-GPE (18:1/22:6)* 1.3748 1.0611 0.4993 0.8514 1.0472 1.5946 0.7851 0.5196 2.6171 1.4517 0.8213 0.7688 2.9315 5.6156 0.4994 0.9528 1.9582 2.4182 0.7629 0.8603 0.7931 1.6992 0.8606 1.2190 0.8597 1.0658 0.4361 0.6186 1.3349 0.9280 1.9719 2.9074 0.9006 1.1683 0.7716 1.5485 1.8023 1.9219 0.4361 0.4361 0.4873 0.7598 0.4361 0.4361 1.3815 0.7634 0.4361 2.9058 0.9721 1.7674 0.4361 0.4361 0.4361 0.4361 0.4361 0.5419 0.4361 0.4361 0.4361 0.4361 0.4361 0.4361 0.4361 0.4361 1.0279 2.0242 0.4361 0.4361 0.7875 0.6700 1-oleoylglycerol (18:1) 0.8378 0.7000 1.1495 1.3430 0.7222 0.6889 0.8964 0.7856 0.8983 0.8933 0.9162 1.1455 0.8195 1.9335 0.7422 1.6465 1.3827 1.8222 0.9617 1.5640 0.9307 1.1513 1.0790 1.9521 1.0629 1.2373 0.4834 0.4515 1.0383 0.9059 1.0827 1.2926 1.6616 1.4857 0.8777 0.9564 0.7272 1.0848 1.1025 0.9638 1.2965 3.2574 0.8710 1.4908 3.0988 0.9568 0.9085 1.1712 1.8233 1.2560 0.8535 0.9490 0.8214 0.3930 0.6514 0.9909 2.0956 1.6297 1.0091 1.1815 0.5183 0.5904 0.7809 2.7457 1.2808 2.6624 0.8680 0.7231 0.6794 1.6944 1-oleoyl-GPC (18:1) 0.6689 0.6595 0.7317 0.8252 1.3313 1.0237 1.8015 0.7065 0.4415 1.2882 1.1387 0.8835 0.9368 0.9725 0.9642 1.5516 0.7684 1.0447 1.3200 1.6518 1.6724 1.4842 0.9101 1.1343 0.9776 0.8011 0.5661 0.5211 0.9289 1.1484 0.9713 1.0224 1.0579 1.3523 1.0982 1.0598 0.8001 1.0547 1.5314 1.4127 1.4532 1.3216 1.1965 1.1201 1.2172 0.9385 0.8223 0.6113 0.9981 1.4116 0.7952 0.8888 0.7270 0.7515 0.9472 1.0071 1.0178 0.9134 1.0910 1.1922 0.8821 0.8553 0.8967 1.0019 1.3185 0.9912 1.5121 1.9612 0.9697 0.9800 1-oleoyl-GPE (18:1) 0.7770 0.7054 0.6863 0.8543 1.5310 1.1170 1.6881 0.4744 0.6413 0.9967 1.0188 0.6544 1.6183 1.2419 1.2357 1.9140 1.0067 1.2774 1.0914 1.1837 1.5781 1.0990 0.5876 0.6109 0.9699 0.5992 0.5436 0.4893 0.8806 0.7682 0.9384 1.1541 1.5976 1.0033 1.4767 0.9855 0.9974 1.7392 2.0071 1.4485 2.6889 0.9599 1.2259 0.6492 1.3268 0.8142 1.1156 0.6765 2.0519 2.7891 0.9212 0.8125 0.7870 1.0796 0.9740 0.7516 0.6611 0.6640 0.7423 0.8103 0.8620 0.7268 1.2851 0.8406 2.5070 1.9273 1.2006 1.9294 1.2422 1.0026 1-oleoyl-GPI (18:1) 0.7019 0.4150 0.4893 0.6556 1.6765 0.8109 2.1325 0.4682 1.3722 0.9986 1.2488 0.5076 1.6200 1.1219 0.8617 1.2921 0.9802 1.3274 1.6121 2.3828 2.6681 1.7709 0.7302 0.5975 1.0710 0.5668 0.7096 0.4700 0.9025 0.9105 1.9638 2.3333 1.9028 2.0753 1.0014 0.6744 1.5357 1.0574 1.7488 1.1506 1.7552 1.6163 0.9771 0.9883 1.8371 0.6173 1.2939 0.8243 0.9338 0.6878 1.2841 0.7588 0.9480 0.7103 0.6827 0.7365 0.7577 0.6789 0.5971 1.0117 1.0888 0.7444 1.2611 0.9372 2.7237 1.5746 1.4248 1.2286 0.8325 1.1054 1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)* 1.0211 0.5584 0.7102 0.2126 0.2126 0.8315 1.5212 0.5279 0.6508 0.7938 1.6993 0.5347 1.3034 1.3005 1.3452 0.7624 1.9504 1.1681 1.5427 0.8107 1.5384 1.7747 0.6919 0.7963 0.7499 1.1052 0.5239 1.3352 1.5782 1.4503 0.9789 0.4273 0.4541 0.7114 1.6175 1.0692 0.2873 1.0035 1.3201 1.2452 1.5361 0.9965 0.2126 0.6369 1.0635 0.9005 0.2126 1.7092 0.2126 0.7850 0.8630 1.0988 0.2126 0.2126 0.2126 0.4721 1.1249 1.1649 0.2547 0.2126 0.9493 0.5466 0.6661 0.2126 2.9554 2.3342 0.2126 1.0601 0.9027 1.0149 1-palmitoleoyl-GPC* (16:1)* 1.0300 0.9090 0.8393 0.6780 1.3947 1.1355 3.1172 1.0554 0.4178 0.7987 1.3496 1.2369 0.9900 1.1716 1.1450 1.2458 1.0100 1.3709 1.0560 1.3344 1.9508 1.2463 0.8506 1.0700 0.9036 0.8531 0.6901 0.6594 0.9775 1.1668 0.6794 0.6159 0.7516 0.8610 0.9283 0.9139 0.9727 1.2958 1.0370 1.2418 1.9445 1.1833 0.4178 1.5005 1.9003 0.9175 0.8007 0.9935 0.6006 1.2755 0.6453 0.8169 0.5451 0.5813 0.7959 0.4178 1.1288 1.0728 1.1401 0.4178 0.8105 0.6263 0.5247 0.7250 3.1871 0.4178 2.4301 3.5876 0.9043 1.0065 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) 1.1451 1.0719 0.7976 0.8160 1.0921 1.0392 1.3008 1.0900 1.1556 1.0258 1.0292 1.1676 1.5425 1.4000 0.9458 0.8221 1.1465 1.1770 0.7243 0.7625 0.8766 0.8719 0.7920 0.8158 0.9533 0.8956 0.9454 0.8408 0.9176 0.8508 0.9742 0.8511 1.0572 1.0821 1.0506 1.0536 1.3395 1.1295 0.5298 0.5474 0.9988 0.8998 0.8508 0.9340 1.1455 1.1444 1.4361 1.5752 1.3007 1.0012 1.1523 1.1990 0.7378 0.6143 0.8026 0.8937 1.0479 0.9581 1.0870 1.0628 0.8255 0.8673 0.7492 0.8833 1.0067 1.1724 1.0615 1.0599 0.9339 0.8855 1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)* 1.4955 1.2218 0.5631 1.0481 1.5466 1.1684 2.0047 0.7363 2.3978 0.9408 1.2402 1.3723 3.0223 2.6750 0.6725 0.6825 1.0296 1.4965 0.7199 0.8628 0.9558 0.8708 0.7489 0.9653 0.9272 1.0032 0.5303 0.6995 0.9968 1.1629 1.7667 1.4590 1.0185 0.9773 0.7884 0.9154 2.0603 1.6687 0.4413 0.6918 0.9876 0.8767 0.7589 0.8765 1.0154 1.0263 1.7595 2.4490 2.1464 1.9806 0.6030 0.7444 0.5999 0.5602 0.8682 1.1140 1.0775 1.0414 0.6749 0.6460 0.7827 0.9729 0.8510 1.2522 2.3641 2.6936 1.0542 1.0124 1.1249 0.8880 1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)* 1.3198 0.8822 0.8623 0.4878 2.0976 0.9026 1.7346 0.7056 1.8170 0.7558 1.1701 1.1691 2.1126 1.5086 1.0392 0.4277 0.8331 1.2472 0.5527 0.8655 1.3927 1.1171 0.6182 0.7024 1.0569 0.9655 0.6472 0.8116 0.6591 0.8686 1.0345 0.4525 1.5562 1.3940 1.1329 1.4115 1.9480 1.3455 0.6819 0.6780 2.4460 0.7297 1.1671 0.9565 0.9747 0.8955 2.3861 2.8853 1.8580 1.4808 1.3169 1.0253 0.7755 0.6549 0.6415 0.8626 1.9047 0.4723 1.2430 0.8459 0.4277 0.4277 1.0679 0.7783 4.4916 3.9486 2.0089 0.4881 0.5112 0.8475 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) 1.1243 1.1334 0.7139 0.6720 1.2641 1.2804 1.0650 1.0297 1.1741 0.9834 0.8235 1.0368 1.6515 1.6503 0.5393 0.4887 0.9851 1.0017 0.4894 0.6140 0.9983 1.2243 1.1900 1.2655 1.0310 0.9449 0.5907 0.5922 0.8157 0.8091 1.0051 0.8525 0.8871 1.0102 0.9388 1.0791 1.6064 1.3351 0.5258 0.5639 1.2959 1.4123 0.8164 0.8713 1.2662 1.2681 1.2324 1.6045 1.2185 0.9689 1.0125 1.2427 0.5432 0.4689 0.6065 0.7528 1.7086 1.4355 1.2155 1.1124 0.7836 0.9403 0.5703 0.7890 0.8616 1.1466 0.6353 0.7747 1.1364 0.9875 1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)* 1.4908 1.3090 0.4477 0.8354 1.3970 1.3345 1.1199 0.5795 2.4281 1.0639 0.8977 0.9796 3.2828 3.6881 0.3826 0.4143 1.1625 1.4732 0.4433 0.5283 0.7483 0.9939 1.1719 1.3069 0.9184 1.0267 0.3942 0.4891 1.0061 1.0125 1.8601 1.7671 0.7694 0.8123 0.6688 0.7553 2.5735 2.1435 0.3657 0.5353 1.0779 1.0222 0.5970 0.6773 1.6025 1.2168 1.9619 3.1566 2.1877 2.2117 0.5477 0.7318 0.5735 0.4079 0.7575 0.9713 1.9361 1.4333 0.7267 0.7447 0.7771 1.0457 0.7372 1.0631 1.8821 2.4453 0.5182 0.3634 1.2506 0.9778 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) 1.1852 1.0499 0.7278 0.7344 1.1034 1.0691 0.9355 0.8997 1.1244 1.0111 1.1549 1.0721 1.2560 1.2187 0.9248 0.8425 1.2247 1.0955 0.9181 0.9602 1.0546 1.0031 0.9872 0.9969 0.9697 0.9343 0.8925 0.8516 0.8904 0.8646 0.9934 0.9443 1.0363 1.0042 1.1305 1.1024 1.2128 1.1285 1.0624 1.1545 1.2907 1.0860 1.0084 0.9482 0.9985 1.0116 1.0724 1.1310 1.2516 1.1779 1.1119 1.0015 0.9176 0.8368 0.8660 0.8007 0.9296 0.9296 0.8883 0.9193 0.9058 0.8772 0.8834 0.9860 1.3460 1.3771 1.0357 0.8477 0.9790 0.9124 1-palmitoyl-2-linoleoyl-GPE (16:0/18:2) 1.6292 1.2134 0.4830 0.8098 1.5406 0.9642 1.5144 0.4967 2.3149 0.9932 1.7315 1.1773 3.7828 2.9135 0.8269 0.6588 1.4910 1.8337 0.7738 0.8298 1.1709 0.8814 0.8751 1.1401 0.9752 1.0342 0.4712 0.6608 0.9391 1.0068 1.6584 1.4951 0.9203 0.8630 1.1391 0.9525 2.2583 2.0387 0.8672 1.5439 1.7676 1.0775 1.0794 0.9134 0.8443 0.8618 1.8514 2.3061 2.7743 2.9366 0.6502 0.6494 0.8688 0.8267 1.0131 0.8949 0.9950 0.9894 0.5515 0.5802 0.9690 0.9486 0.9931 1.4638 5.8357 5.9188 1.1824 0.7211 1.2564 1.0050 1-palmitoyl-2-linoleoyl-GPI (16:0/18:2) 1.0808 0.8201 0.7658 0.7614 1.4833 1.4594 1.1143 0.5568 1.5537 1.2879 1.3606 1.1449 2.6401 1.8247 1.1206 0.5230 1.1696 1.1293 0.7132 0.9880 1.4985 1.1785 0.8993 0.7679 0.8245 1.0042 0.7949 0.6894 0.7278 0.8119 1.0471 0.5930 0.9958 1.3009 0.9922 0.7703 1.5758 1.3275 0.7879 0.8784 1.0907 0.8917 0.8667 0.9372 0.9110 0.6506 1.6655 1.8102 0.9698 1.0098 1.3152 1.2043 1.2098 1.2532 0.9519 0.7686 1.0862 0.8530 0.9902 0.8443 0.7973 0.7143 0.8568 1.0625 4.1742 3.7115 1.6812 1.5160 0.8166 1.0126 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) 1.1426 1.0169 0.7466 0.7416 1.3558 1.0707 1.5413 0.8649 1.0579 0.8680 1.1273 1.1851 1.1951 1.1448 0.7505 0.8043 1.0339 1.1101 0.8679 0.9588 1.0636 0.9707 0.9895 1.0596 0.8360 0.8084 0.7341 0.8095 0.9868 1.0994 1.0970 0.9021 0.9489 1.0224 0.8103 1.0105 1.3774 1.2230 1.0792 1.0109 1.3694 1.1627 0.9417 1.0053 1.0516 1.1024 1.1211 1.2884 1.3455 1.2328 0.8684 0.8992 0.6880 0.6084 0.7535 0.8463 0.9272 0.7577 0.9862 0.8607 0.8636 0.8824 0.9809 0.9947 1.4933 1.4486 1.6037 1.3914 0.9467 0.9728 1-palmitoyl-2-oleoyl-GPE (16:0/18:1) 1.9251 1.1200 0.4874 0.7711 2.0476 0.8524 2.7382 0.5158 2.9570 0.8495 1.3771 1.2139 3.4285 2.9812 0.7380 0.8665 1.6601 2.0667 0.5978 0.7268 1.0696 0.7998 0.8581 0.9284 0.8711 0.9025 0.5504 1.0567 1.1095 1.3181 2.5274 1.9709 1.1592 0.9433 0.6920 0.8351 2.5996 2.3652 0.7955 0.8412 2.3992 1.0959 0.7829 0.7478 1.0783 0.7719 2.1946 3.0514 3.1752 2.9598 0.5723 0.6920 0.7745 0.6900 0.9833 1.0167 0.8269 0.7044 0.6848 0.5411 0.7648 0.9185 1.3613 1.1379 4.0434 5.0058 1.2937 0.8127 1.3152 1.1313 1-palmitoyl-2-oleoyl-GPI (16:0/18:1)* 1.0611 0.8285 0.6064 0.7089 2.7427 1.4151 1.7499 0.4509 2.1305 1.2912 1.1353 1.2010 2.1394 1.8311 0.9389 0.7389 1.0787 1.2626 0.7508 1.1551 1.9526 1.1793 0.9078 0.7453 0.8458 0.7993 0.7148 0.5805 0.5510 0.8103 1.4422 0.7862 1.1294 1.1256 0.6060 0.7152 1.9309 1.4941 1.1536 0.7481 1.6442 1.1208 0.7971 0.8302 1.1039 0.6927 1.7655 1.9587 1.5240 1.3177 1.0810 1.0371 0.9428 0.9324 0.7430 0.5770 0.8023 0.5073 0.7244 0.7699 0.7525 0.7057 1.1107 0.8314 3.2647 3.0991 2.1210 1.9549 0.7523 0.9629 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* 1.6919 1.1684 0.6545 0.4783 2.0059 1.2522 3.9495 1.0415 1.0506 0.7111 1.5371 1.6048 1.5189 1.2440 0.7642 0.5854 1.0595 1.1237 0.6682 0.6962 1.8331 0.9457 1.0227 1.0400 0.8474 0.7474 0.6526 0.9773 1.1187 1.3178 0.9652 0.4836 0.7257 0.5995 0.6714 0.6315 1.8983 1.3922 0.8348 1.0026 1.8554 1.0798 1.0458 1.0535 1.0327 1.0841 1.5932 1.9120 0.9422 0.9980 0.9851 0.8090 0.6123 0.5513 0.8172 0.6715 0.9968 0.7436 1.0070 0.6320 0.7995 0.7583 0.8642 0.8783 3.9192 2.7192 3.4360 3.2040 1.0020 0.9810 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) 1.3807 0.8769 0.7587 0.6303 1.2332 1.0180 1.2607 0.6203 1.0638 0.6838 1.0618 0.8500 1.5139 1.0992 1.0141 0.7520 1.1404 0.7742 0.9830 1.0191 1.2859 1.1377 1.2413 0.9859 1.0145 0.7509 0.8492 0.7778 0.8301 0.7854 0.9642 0.7159 1.0990 1.0445 0.9091 1.0401 1.3164 0.8067 0.8355 0.9165 1.3527 0.9113 1.1663 0.9912 1.3615 0.9006 1.0747 1.0117 1.3100 1.0149 1.3566 1.0043 0.8998 0.8184 1.0415 0.8341 1.2654 0.9957 1.0277 0.9523 1.0351 0.9756 0.7850 0.6958 1.4537 1.1976 1.1088 0.8506 0.9475 0.9915 1-palmitoyl-GPC (16:0) 0.8790 0.7641 0.7891 0.9185 1.2351 0.9616 1.3713 0.8709 0.5516 1.1843 1.2510 1.0514 1.2691 1.1720 0.9859 1.1068 1.0141 1.1070 1.0235 1.1820 1.4143 1.3162 0.8164 0.8950 0.9742 0.8567 0.7028 0.5421 0.8148 0.9585 0.9536 0.8023 1.0375 1.1903 1.1595 1.0236 0.9034 0.9665 0.8436 0.9956 1.2803 1.1641 1.1304 1.1935 1.1980 0.8956 1.0276 0.8687 1.1283 1.3802 0.8420 0.9225 0.8286 0.7865 0.9999 0.9855 1.3074 1.1583 1.0899 1.0925 0.8739 0.8803 0.7411 1.0001 1.3235 1.3742 1.0534 1.2059 0.9376 0.8671 1-palmitoyl-GPE (16:0) 1.0365 1.0200 0.7915 1.1321 1.8476 1.4055 1.4068 0.6724 1.0273 1.3175 1.4052 1.2370 2.3155 1.7448 0.9529 0.9871 0.9135 1.3267 0.7349 0.8475 1.8840 1.2846 0.7595 0.9175 1.1283 1.0129 0.4728 0.4472 0.6596 0.7759 0.8852 0.8511 0.8253 0.9763 1.2913 0.8970 1.2461 1.5480 0.7859 0.8576 1.2463 0.9621 1.0765 0.8963 1.2493 0.9725 1.2498 1.1966 1.5047 2.2604 0.5964 0.6634 0.6818 0.7919 0.9501 0.8280 1.1002 1.0479 0.9536 0.7959 0.7591 1.0275 0.6781 0.8723 2.0648 2.1292 1.0896 1.6128 1.1030 0.8047 1-palmitoyl-GPG (16:0)* 1.0894 0.7424 0.5555 0.5555 1.3600 0.7434 1.9722 0.6996 0.5555 0.5555 1.2514 1.1425 1.9816 0.7252 1.0407 0.5792 0.5555 0.5555 0.5555 1.1337 1.7781 0.7459 0.5555 0.9220 1.1885 0.9696 0.9964 0.5555 0.9232 0.5683 1.1672 0.8279 0.6712 0.5555 1.0670 1.0036 1.1294 0.7953 0.7080 0.7772 1.3696 1.2270 0.9488 1.0372 1.8590 0.9197 1.1664 0.8335 0.7746 1.4167 0.9584 0.6396 1.1704 0.8646 1.0854 0.9448 1.2670 1.2306 0.7641 0.7843 0.9628 1.3189 0.7942 1.0544 2.3688 1.6111 1.1771 1.3348 0.7714 0.5555 1-palmitoyl-GPI* (16:0) 0.5422 0.3753 0.7525 0.7560 2.1416 0.6750 2.1905 0.5553 1.8345 1.1223 1.8922 0.9857 2.8581 1.6349 1.0510 0.6290 0.7175 0.8103 0.8171 1.8882 3.7559 1.5705 0.7285 0.8453 1.1434 0.9052 0.5730 0.1305 0.8034 1.0782 1.4670 1.2324 1.3967 2.0443 1.0143 0.4915 1.1311 0.9593 0.8175 0.7994 1.1201 1.7607 0.7361 1.2853 1.2646 0.4129 1.9331 1.4504 0.6767 0.5057 1.1827 0.6469 0.7910 0.6452 0.6376 0.6766 1.4001 1.1835 1.1013 1.3060 0.4058 0.4640 0.4983 1.2800 4.6320 2.7564 1.0407 1.5645 0.4554 0.8806 1-ribosyl-imidazoleacetate* 0.7213 1.1561 0.5749 0.5557 1.7756 1.0032 1.0235 0.4428 1.3426 1.0282 0.4709 1.1956 2.6832 1.1178 1.1092 1.8612 0.5949 1.0902 1.0646 1.2930 0.7115 0.6923 1.0888 0.8125 0.5677 0.6736 0.8370 0.9968 1.3968 0.6106 0.9401 0.4310 0.9209 1.8105 1.5166 0.9706 0.6927 1.4398 0.9528 0.6666 0.3147 0.3147 0.5350 0.7917 1.5530 1.6369 1.4438 1.3430 0.6743 1.3223 1.6163 1.0472 1.0717 1.4533 1.2969 0.8163 0.5327 0.3735 0.3147 0.7630 0.4119 0.6122 0.3147 1.4180 0.8652 1.1816 0.3567 0.3147 1.4349 1.3479 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) 1.1180 0.9382 0.8465 0.7921 0.9077 1.0008 1.2633 1.2123 0.9281 0.8230 0.9992 1.1312 1.3082 1.3281 0.9652 0.8925 1.2453 0.9806 0.8312 0.9395 0.8165 1.0048 1.0191 0.9537 1.1818 0.9867 1.1329 1.1164 1.0698 0.9318 0.9785 0.9716 1.1865 1.2398 1.1056 1.2100 1.2074 0.9558 0.6521 0.6238 1.0422 1.0040 1.0835 1.0681 1.5424 1.3365 1.3180 1.3915 1.2750 0.9508 1.2991 1.4474 0.9756 0.7836 0.9868 1.0689 1.3460 1.2246 1.3571 1.3258 0.9539 0.9960 0.7982 0.8657 0.8334 0.9380 0.9474 0.9691 0.9574 0.9400 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) 1.3660 1.0740 0.5378 0.8687 1.0665 0.9336 1.5873 0.8072 1.8089 0.8008 1.2595 1.1819 2.3051 2.2367 0.7967 0.7280 1.3668 1.4314 0.8012 0.9312 0.7244 0.9356 0.9839 1.0083 0.9981 0.9719 0.6475 0.6822 1.0157 0.9971 1.4711 1.4385 1.0418 1.0917 0.7805 1.0019 1.7196 1.4314 0.5371 0.7525 1.0926 1.1685 0.8896 0.9434 1.5255 1.1998 1.5756 2.1101 2.1716 1.7426 0.7789 0.9466 0.7486 0.6677 0.9955 1.2051 1.3528 1.2765 0.8761 0.8998 0.8842 0.9108 0.9339 1.2308 1.5269 1.9367 0.8293 0.8234 1.0045 0.9954 1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) 1.0210 0.8627 0.9309 0.7187 0.8792 1.0003 1.4195 1.0213 1.3394 0.7741 1.0060 1.0233 1.2786 1.2002 1.0058 0.8798 1.1366 1.2249 0.8314 1.2666 0.9094 1.0710 0.9997 1.0085 0.9932 0.8001 0.7790 0.9857 0.5566 0.7835 0.8676 0.6372 1.1643 1.2177 0.9191 1.2895 1.4577 1.2394 0.8698 0.9146 1.1814 1.1916 0.9082 0.9803 1.2944 1.0656 1.3477 1.3594 1.5669 1.1712 1.0197 1.1776 0.8217 0.6247 0.6882 0.7498 1.0964 0.9797 1.0531 1.0528 0.6462 0.7557 0.7477 0.8467 1.3414 1.5811 0.8903 0.7175 0.9519 0.9586 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) 1.0378 0.9457 0.7275 0.6525 1.0294 1.0645 1.3201 1.2111 1.0038 0.7614 0.8549 0.9608 1.5116 1.4258 0.5951 0.5532 0.9844 0.8085 0.5349 0.6714 1.2054 1.3920 1.6010 1.5084 1.3799 1.0356 0.7753 0.8083 1.0657 1.0430 1.1364 0.8843 0.9652 0.9962 0.9023 1.1688 1.4675 1.1344 0.6306 0.5760 1.3924 1.6313 0.8798 0.8546 1.6351 1.2693 1.0620 1.2427 1.0161 0.8619 1.3392 1.5824 0.7720 0.6327 0.7680 0.9179 2.4202 2.0372 1.6135 1.4306 0.8577 1.0383 0.6440 0.7326 0.7219 0.7102 0.6044 0.7592 0.9839 1.0220 1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)* 1.4772 1.1806 0.3965 0.8100 1.2089 1.1534 1.2239 0.6997 1.8685 1.0603 0.9414 0.9495 3.0594 3.0528 0.3844 0.5530 1.5796 1.4632 0.5797 0.7487 0.7569 1.1409 1.2743 1.2999 0.8962 1.0025 0.4901 0.6318 0.9963 1.0462 1.8019 1.6154 0.7013 0.8075 0.7428 0.9975 2.2592 2.0007 0.5599 0.6449 1.3270 1.4648 0.7776 0.7431 1.8141 1.4571 1.8212 2.4710 1.7500 1.7824 0.7930 0.9780 0.7068 0.3423 0.9800 1.1552 2.3324 1.8619 1.0398 1.0200 0.9029 0.8606 0.8408 0.7450 1.3880 1.9646 0.5904 0.6735 0.8951 0.8471 1-stearoyl-2-linoleoyl-GPC (18:0/18:2)* 1.1317 0.8568 0.6918 0.6481 0.9329 0.9103 0.8561 0.8139 0.8911 0.7425 1.1622 0.8360 1.2083 1.0695 1.0045 1.0062 1.2514 0.9298 1.0270 1.0948 0.9955 1.0829 1.2018 1.1067 1.0838 0.9451 0.8984 0.8961 0.8712 0.8260 1.0392 0.9393 1.0694 1.0205 1.0267 1.2208 1.0697 0.9643 1.3404 1.2438 1.3425 1.1160 1.1102 0.9513 1.2942 1.0226 1.0091 0.9042 1.1654 1.0244 1.2355 1.0522 1.0716 0.8984 0.8475 0.7985 1.0471 0.9909 0.9426 0.9490 0.9183 0.8118 0.8226 0.8020 1.2412 1.0544 0.9171 0.7418 0.8711 0.9470 1-stearoyl-2-linoleoyl-GPE (18:0/18:2)* 1.3149 0.8251 0.3708 0.6497 1.2729 0.8306 1.2802 0.4943 1.4762 0.7180 1.6233 0.9439 2.6074 2.1601 0.8912 0.9676 1.9811 1.5790 0.7863 1.0093 1.0025 1.0352 1.0318 1.0877 0.9499 0.9147 0.5112 0.6251 0.8703 0.8030 1.5007 1.8345 1.0190 0.9107 0.9975 1.1937 1.6482 1.7159 1.1213 1.4151 2.4315 1.3832 1.0044 0.7819 1.4234 0.9543 1.6029 1.8067 2.2863 2.4432 0.8182 0.7245 0.9238 0.7808 0.9956 0.9251 1.0593 0.9394 0.5787 0.7009 0.8861 0.7902 0.9878 1.0776 3.5084 3.0484 0.9255 0.5924 0.9629 1.1281 1-stearoyl-2-linoleoyl-GPI (18:0/18:2) 0.8984 0.9066 0.8754 0.5392 1.2180 1.1861 0.6729 0.5257 1.3272 1.0217 0.9861 0.5359 2.1126 2.3490 1.1174 1.0139 1.8587 1.7035 0.8079 1.5205 1.0813 1.3383 0.9517 1.0279 0.8531 0.9600 0.8065 0.7158 0.5977 0.7408 0.9221 0.7048 1.0892 1.2925 1.2353 1.6902 1.3952 1.4993 1.1415 1.0638 1.5544 1.2941 0.5012 0.7475 1.4028 0.9921 1.2635 1.6468 1.2015 1.6243 1.0079 1.0281 0.7157 0.6845 0.6041 0.6042 0.7438 0.5190 0.5758 0.8569 0.5939 0.4837 0.7012 0.8700 2.5275 2.6942 1.0727 0.8522 0.7697 1.1066 1-stearoyl-2-oleoyl-GPC (18:0/18:1) 1.1255 0.7808 0.6377 0.5353 1.3381 0.8668 1.9665 0.7201 0.8889 0.5861 1.1591 0.7740 1.2832 1.0524 0.8495 0.8705 1.1396 0.8640 0.9914 1.0073 1.1394 1.0668 1.3681 1.1688 1.0838 0.7568 0.7808 0.7993 1.0627 0.9579 1.3213 1.0129 1.0230 1.0520 0.7181 0.9927 1.2575 0.9286 1.4607 1.0355 1.7492 1.0826 1.1024 0.8777 1.5387 1.0557 1.1582 0.9596 1.4193 1.0916 0.9960 0.8987 0.8719 0.6879 0.7931 0.7305 1.0876 0.6986 1.0040 0.7797 0.9187 0.7260 0.8621 0.6567 1.3794 1.0273 1.5777 1.2669 0.7780 0.9065 1-stearoyl-2-oleoyl-GPE (18:0/18:1) 1.6896 0.6529 0.3923 0.8090 2.6693 0.8325 2.9880 0.3923 2.7273 0.7097 2.3181 0.7743 5.0616 2.8627 0.9867 1.5281 3.6871 2.4055 0.6529 0.9293 1.2602 0.9916 1.2948 0.9874 1.2976 0.6494 0.4375 0.6853 0.9338 0.9247 2.6364 3.5455 1.7026 0.9830 1.0000 1.5142 2.0565 1.6436 1.1584 0.9703 3.2906 1.4624 1.0406 0.5662 1.8005 0.8128 2.4484 2.2211 2.9302 2.3970 0.9801 0.9421 0.9416 0.7992 1.1457 0.9555 0.9655 0.7795 0.6809 0.7518 1.1109 0.8641 1.5702 0.9016 2.5250 2.2570 0.7711 0.6345 0.9433 1.0199 1-stearoyl-2-oleoyl-GPG (18:0/18:1) 1.5852 1.1516 0.6859 0.6535 0.8416 1.1423 1.0384 0.7680 1.2178 1.1064 0.8108 0.9423 1.3157 0.9972 0.7551 0.5640 1.0595 0.7523 0.7507 0.7188 0.9750 1.0603 2.0599 1.1015 1.5754 1.1785 1.0028 0.5938 0.7783 0.7059 1.8578 0.7852 1.5004 1.4956 1.0206 0.9661 1.4863 0.8539 0.9683 0.6052 1.0131 1.0183 0.9836 0.9869 1.3986 0.8270 1.2408 0.5970 1.1477 0.7200 1.7321 1.7708 0.7150 0.6300 0.5226 0.5246 2.0801 1.5060 2.1818 1.2945 1.3887 1.0956 0.9650 0.7859 0.7465 0.7485 0.9070 1.0409 1.2992 1.1104 1-stearoyl-2-oleoyl-GPI (18:0/18:1)* 0.1873 0.5435 0.1873 0.1873 1.6889 1.1028 1.0015 0.1873 1.6603 0.1873 0.1873 0.2836 1.1249 1.9272 0.6236 1.5194 0.1873 2.3412 1.2745 1.5297 0.7110 1.0434 0.6411 0.7216 0.6260 0.1873 0.1873 0.9985 0.3037 0.1873 1.1626 0.8166 1.1630 0.9378 0.7161 0.8740 1.5882 1.3250 1.1668 0.8085 2.5643 0.7428 0.9891 0.5404 2.1586 1.0109 1.9572 1.3126 2.3902 1.7142 0.4205 0.4422 0.6098 0.3046 0.1873 0.1873 0.1873 0.1873 0.4100 0.5106 0.1873 0.1873 1.2316 0.7994 1.4749 1.8987 0.7740 0.1873 0.4538 1.0362 1-stearoyl-GPC (18:0) 0.8244 0.5849 0.8748 0.8194 0.9449 0.8490 1.2796 0.8316 0.3886 1.0285 1.3104 0.7826 1.0888 1.0012 1.1970 1.1546 0.9988 0.8406 1.1805 1.4689 1.5592 1.5668 1.2229 1.1155 1.3255 0.9480 0.7671 0.6168 0.8587 0.8998 0.9288 0.8535 1.1302 1.2915 1.1216 1.0228 0.6878 0.6968 1.0194 0.9956 1.2764 1.1942 1.2517 1.2598 1.7020 0.8835 0.8758 0.6027 1.0333 1.0737 1.0457 1.0694 0.9599 0.8612 0.9160 1.0075 1.6683 1.4499 1.2714 1.2385 0.8190 0.7665 0.7061 0.8391 1.0368 0.9098 0.9307 1.0044 0.7878 0.8325 1-stearoyl-GPE (18:0) 0.8821 0.6881 0.6786 0.9527 1.3174 1.1451 1.3637 0.6643 0.7504 1.2287 1.4823 0.9870 1.6784 1.4529 1.1048 0.9905 1.0189 1.0851 0.9652 1.2049 1.5085 1.3366 0.9629 1.0106 1.1429 0.9483 0.5593 0.4506 0.6536 0.7611 0.9799 1.0095 0.9888 1.0903 1.1743 0.9245 0.9158 1.1422 0.9554 1.0061 1.2132 1.0928 1.1262 1.0652 1.5551 1.0195 1.1050 0.8894 1.4064 1.8166 0.7403 0.7483 0.7587 0.8096 0.9262 0.8890 1.3567 1.2698 0.9939 0.9518 0.8137 0.8295 0.6530 0.9587 1.5830 1.4995 1.0238 1.4970 0.8730 0.8088 1-stearoyl-GPI (18:0) 0.4328 0.5324 0.9030 0.8870 0.9101 0.6196 1.3100 0.7886 0.9982 1.1234 1.3053 0.9867 1.5143 1.3498 0.9038 0.9102 0.9564 1.1360 1.1466 2.3193 1.7886 1.4159 1.0018 0.8936 1.0298 1.0090 0.5710 0.2542 0.8214 0.9681 1.2874 1.2304 1.0352 1.8635 1.0069 0.5838 0.8693 1.0962 1.0511 1.0346 0.9149 2.4209 0.7736 1.3247 1.5369 0.5919 1.3239 0.9654 0.7391 0.6262 1.1006 0.8766 0.8235 0.6640 0.6413 0.8331 1.4101 1.4016 1.4482 1.6535 0.5180 0.6656 0.5616 1.2639 1.7712 1.6086 0.8725 1.2373 0.5592 1.2042 2,3-dihydroxy-2-methylbutyrate 0.7854 1.2741 0.5152 0.5872 1.5287 1.1858 0.8673 0.8007 0.3859 1.0801 0.6592 0.9577 1.3906 1.0390 0.9531 1.4661 0.6849 0.7238 1.6514 1.2054 0.7663 1.3356 1.0487 1.2068 0.6180 0.7579 0.9761 1.0239 0.9661 1.3015 0.5335 0.7538 1.7065 1.3612 1.1123 1.9429 0.6981 1.4585 1.1555 1.8642 0.9926 1.1732 1.1496 1.2515 0.8029 1.1191 0.6356 1.2758 0.6046 1.0715 0.4940 1.2274 0.6213 0.5503 0.6685 1.2419 0.5120 1.2549 0.7289 0.9958 0.4863 0.9349 1.0042 2.7608 0.5629 1.5730 0.9832 1.4430 0.8344 1.8037 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* 1.0038 0.9590 0.8208 0.8117 0.9563 1.0595 0.7102 0.6144 0.5260 0.6904 1.0651 1.0774 1.1713 1.0187 1.1631 0.9355 0.9695 1.0619 1.1301 1.2191 1.0917 0.9960 1.4358 1.3386 0.9489 0.6421 1.2279 1.0369 0.8628 2.1548 0.8184 0.8032 0.9962 0.9791 1.2518 1.1817 0.9265 0.9145 0.9706 1.2695 1.0028 1.0809 0.9880 1.0277 1.0219 1.0126 0.9777 1.2210 0.9368 1.0251 0.9248 0.9988 1.2577 1.1006 1.0208 1.0647 0.9064 0.8061 0.6729 0.8315 0.8526 0.9100 0.9084 0.9706 1.0377 1.1859 0.9578 1.0147 1.0012 1.0256 2,3-dihydroxyisovalerate 4.2564 0.6843 0.6609 0.9967 21.5523 0.7361 67.8218 0.3378 0.3142 0.8319 1.0033 1.2667 42.3195 0.8355 0.8735 0.8627 0.6472 0.6151 2.9573 1.1541 2.8200 1.8783 1.4353 0.7166 2.2609 0.7073 1.0169 0.7195 0.6267 0.7964 16.5936 1.1972 2.4923 0.8265 3.2420 1.1251 4.6935 0.5094 2.0363 0.5276 1.6485 0.3142 0.5755 1.2888 1.2534 1.0000 1.4414 0.6812 0.6854 0.6261 13.1236 1.3226 0.8284 2.6158 2.1880 0.9105 0.9498 0.8104 8.8946 0.5077 0.4966 0.5679 0.8607 0.5130 11.9185 1.2138 12.8155 16.8423 1.7801 0.7964 2,6-dihydroxybenzoic acid 0.7290 1.7318 0.3244 1.3393 0.6193 1.0566 0.8651 1.5029 1.0035 0.8648 0.9965 2.0693 0.8460 0.7959 3.9647 1.2624 0.3636 1.0386 4.1213 1.5744 1.5116 2.6911 1.5160 1.5719 0.9766 0.8999 0.5100 1.4158 0.6646 0.9932 0.3932 0.8190 0.6503 0.7824 1.8894 1.9685 1.0984 1.0460 3.9768 2.2882 1.8886 1.1971 1.3020 2.0317 0.7754 0.7372 0.5341 0.6160 0.1339 2.5630 0.5620 0.9435 0.8096 1.0208 2.9714 1.4379 0.7372 0.8589 0.2098 1.9772 0.4949 0.9792 0.8151 1.4875 0.5855 0.8287 1.0974 1.7557 1.6819 0.8766 21-hydroxypregnenolone disulfate 0.8704 1.2347 1.4265 1.3699 0.9345 0.7255 0.9782 0.9377 0.6194 0.7788 2.1026 2.8770 0.8175 0.9434 2.6104 2.6263 0.8067 0.8984 1.3079 1.6530 0.9791 1.2225 1.0720 1.0728 0.8357 0.7097 1.1895 1.0209 0.7554 0.7854 1.5881 1.5366 0.7552 0.7848 3.0146 2.9063 1.0307 0.9309 1.3549 1.4806 1.1697 1.4700 1.3094 1.4760 0.4886 0.6024 0.9618 0.9693 1.6462 1.0329 0.7238 0.7329 0.9157 0.8381 0.8452 0.9470 0.6226 0.6345 0.9673 1.2261 0.7981 0.7789 1.2361 1.3045 1.0703 0.9459 1.5524 2.0251 1.3015 1.0344 2-acetamidophenol sulfate 0.6006 0.8965 0.0257 0.5740 2.1792 1.6507 1.2038 0.6204 1.2004 1.3260 0.5663 2.2229 0.2331 0.3792 4.5236 1.8724 0.0257 1.0000 2.3064 2.6257 0.4134 0.2882 0.5786 1.1089 0.6727 0.6865 0.7745 0.7812 0.4552 3.9608 0.0257 2.5229 0.7165 1.9955 1.2941 1.3986 1.0405 1.5714 1.7031 3.0505 1.8974 1.1992 0.1554 1.9977 0.3418 0.6708 0.5037 1.5079 0.0325 5.8101 0.3940 1.1296 0.6329 0.8020 5.0784 0.9595 0.0481 1.5041 0.0257 2.2639 0.0786 1.7353 0.0819 1.1304 0.0727 0.3882 0.2306 2.7783 0.5056 1.3225 2-aminoadipate 1.9748 0.4418 0.4418 0.9465 1.2039 0.4418 0.8286 0.9340 0.4418 0.4418 1.7226 0.9976 0.4418 1.2250 0.4418 1.0024 1.2467 0.4418 0.8605 0.4418 0.4418 0.4418 0.5978 0.4418 0.5509 1.3297 0.5522 0.4418 0.9364 0.4418 1.9980 1.2729 1.8330 1.1311 0.4418 0.6797 1.0375 0.4418 1.0693 0.8965 1.2503 1.0015 0.9985 0.9168 1.4396 1.0206 1.1034 1.0302 1.5163 0.5969 1.1597 1.1616 1.7456 0.9197 0.9320 1.1164 1.5070 1.0270 0.7047 0.5278 0.8505 0.4785 0.9744 0.5027 0.8585 0.4418 0.8829 0.7679 1.3547 0.6580 2-aminobutyrate 1.2294 1.4580 0.8951 1.1948 0.5583 1.1592 1.0318 0.8858 0.8248 0.8070 1.2701 1.4173 0.8067 0.9421 1.1903 0.9682 1.2659 1.1060 1.3555 0.9262 0.8882 0.7747 1.3198 1.2878 1.5630 0.9662 1.6471 0.8199 0.8829 0.5793 0.8430 0.8159 1.2618 1.1464 0.9477 1.0700 2.0423 0.8654 0.6868 0.8860 0.9954 1.0080 1.4279 1.0583 0.9260 1.0483 0.6045 0.7708 1.6030 0.6012 1.2327 1.0678 1.0046 0.5670 0.9616 0.9871 1.2911 1.0054 1.1746 0.7817 1.6174 1.2947 0.9491 1.1139 0.7230 0.6221 1.2382 0.8954 1.6618 0.6949 2-aminoheptanoate 0.3910 0.7984 0.7947 0.8863 0.3910 1.0795 0.7758 1.3357 0.4394 1.0851 0.7435 0.7626 0.3910 1.0442 0.5626 1.1272 0.8148 0.8760 0.8463 1.0372 1.0582 1.2693 1.4933 1.4499 0.5448 0.3910 0.8429 1.8636 0.9748 0.8413 1.0000 2.3005 1.0422 1.1262 1.0922 1.7297 0.5400 1.0128 0.9760 1.3686 1.3278 1.1541 0.8006 1.1485 1.7990 1.8127 0.8116 0.5206 0.4271 1.4820 0.9931 1.4769 0.6955 1.8930 1.2576 1.7123 0.6688 1.2642 0.6791 0.8130 0.6896 0.7456 0.7853 1.2881 0.5728 1.0069 1.2603 1.2037 0.6974 0.8991 2-aminooctanoate 0.7379 0.5949 1.1069 1.1443 0.3029 0.6115 0.3595 0.8799 0.6162 0.9723 1.0753 0.8739 1.4116 1.0892 1.2774 1.1930 1.7264 1.4582 1.6546 0.9793 1.3487 1.6943 2.2750 1.1846 0.8949 0.9422 1.1468 0.6619 0.9940 0.8061 0.7207 1.0055 0.8436 1.2386 1.5603 0.9945 0.8118 0.6810 1.3146 0.8674 1.1197 0.7956 0.6823 0.6402 1.4911 1.6372 0.6531 0.4348 4.5477 1.7343 0.6909 0.6218 1.3971 1.7394 1.0200 1.4283 0.5170 0.9779 1.6825 1.1829 1.4416 1.6581 2.5029 1.6479 0.9562 0.8400 1.3751 0.9800 0.9668 0.5281 2-aminophenol sulfate 0.6063 0.8791 0.2586 1.9857 1.0400 1.3013 0.6794 1.0515 1.1535 1.1294 0.3419 1.5063 0.6568 0.9089 3.1993 1.2751 0.1365 1.7374 2.4060 2.1989 0.6323 0.4291 0.7608 1.4799 0.6817 0.3135 0.7341 0.6397 0.4007 1.7210 0.2944 1.6677 0.9837 1.8371 1.4643 1.0163 1.0089 1.4865 1.5035 1.9316 1.1066 1.5164 0.1291 1.4413 0.5194 1.0150 0.7129 1.5072 0.0359 5.7559 0.3254 1.4432 0.2990 0.8592 2.8844 0.7831 0.0335 1.0251 0.0424 1.4313 0.0547 0.9962 0.1534 1.5653 0.1850 1.0038 0.0921 2.3452 0.5896 0.9763 2'-deoxyuridine 0.9307 0.9164 1.0822 0.8904 0.8858 0.6500 0.8774 0.7565 0.8320 0.5885 0.7224 1.3362 1.4103 1.0385 1.1069 0.9590 1.1357 0.6423 0.9256 0.7978 1.3251 1.2561 1.2195 1.0599 1.1003 0.9217 1.0267 1.0299 0.9445 1.1583 1.3578 1.0049 0.9951 0.8393 1.1482 1.2075 0.9777 0.7512 1.1580 1.1913 0.6983 1.1128 0.8602 1.0096 1.0015 1.1153 0.9536 1.1339 1.0221 0.8960 1.0136 1.0333 0.8597 0.8750 0.8136 0.8447 0.9985 0.8196 1.3086 1.0497 1.0947 0.9517 1.0674 1.0596 0.8965 0.7653 0.6724 0.4769 1.1480 1.0136 2-hydroxy-3-methylvalerate 1.1521 1.6138 0.6245 1.0558 0.7134 1.1015 1.7550 1.0687 0.6649 0.7875 0.9936 1.0717 0.7529 0.6589 0.8845 0.8488 1.4834 1.2998 1.0218 1.0064 0.8380 1.0488 0.8875 0.9621 0.7381 0.6961 2.4423 1.9778 0.8643 0.8325 1.6707 1.4828 1.3207 0.9197 0.7105 1.4951 1.8115 1.3350 0.9335 1.0039 1.2228 0.9505 1.1006 0.6815 1.0217 0.9398 0.8759 1.0090 0.9961 0.6144 0.7315 0.9545 1.9105 1.2176 1.8761 1.0053 0.8872 0.8451 1.2521 0.9808 0.8648 0.8845 0.7315 0.8010 1.9555 1.5863 2.1332 2.2606 1.4946 0.9646 2-hydroxyacetaminophen sulfate* 0.1503 0.1503 0.1503 0.1503 0.1503 21.8032 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.2892 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 1.6151 0.1503 0.1503 0.1503 0.3849 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.8107 9.1098 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.4856 3.4252 1.1893 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 0.1503 2-hydroxybutyrate/2-hydroxyisobutyrate 0.9782 1.8796 1.2711 1.0868 0.5113 1.3322 0.9083 1.0240 1.5509 1.1279 0.8760 1.2546 0.5945 0.9827 0.9919 0.5902 1.1727 0.9064 1.2017 0.7087 0.4818 0.6846 1.4306 1.2247 1.0704 1.0500 1.1381 0.8775 1.0294 0.6439 0.8669 0.6770 1.0081 0.7898 0.6850 1.1271 1.8422 0.9806 0.9358 0.9814 1.1515 1.0738 1.2221 1.3316 0.9898 1.1195 0.8353 0.9998 3.0113 0.8197 0.9946 0.7809 1.1305 0.7215 0.5187 0.7711 1.1412 1.2132 0.9819 0.7209 1.2289 1.3778 0.9939 1.3323 0.9751 0.8851 1.9256 2.2767 1.8114 1.0002 2-hydroxydecanoate 0.7908 0.7615 2.1801 3.1487 0.6301 1.2584 0.5441 0.6255 0.6178 0.5909 0.8312 0.8787 1.6197 1.4641 2.3221 4.0075 1.1213 0.7948 2.0703 1.3890 0.8209 1.3981 1.8266 1.2439 0.5182 0.4859 0.6848 1.3177 1.9559 0.5668 0.5579 1.4222 0.5398 0.8063 2.0576 3.1297 0.9779 0.9811 1.4530 1.6078 1.8474 1.3756 1.1513 0.9763 3.0452 2.5706 0.7330 0.5698 1.2967 0.8983 1.2797 0.7030 1.1499 0.8885 0.4806 0.8452 0.4831 0.4993 0.8297 0.7081 1.0424 0.6811 1.7497 1.0189 0.7433 0.8771 2.0168 1.1215 1.2482 1.2606 2-hydroxyglutarate 0.7035 0.7637 1.0003 0.7162 1.3108 1.0544 1.5248 1.3097 0.9631 0.8189 0.8703 0.8634 2.0819 1.1483 1.4875 0.7703 0.9813 0.6298 1.0099 1.5545 1.3947 1.3956 2.0370 1.7953 0.8168 0.6041 0.4641 0.8096 0.6399 1.3524 1.1525 0.8002 0.7234 0.9997 1.5241 1.6147 1.0000 0.5938 0.4641 0.8290 0.8581 0.4641 1.3790 1.0124 0.4641 0.4641 0.7035 0.7188 0.4641 1.0537 1.1927 1.0001 1.5959 0.8814 0.4910 0.7064 1.4100 1.0436 1.1255 0.4641 0.8308 0.4641 0.4641 0.8427 1.1063 0.6479 1.9384 1.4162 0.9805 0.4641 2-hydroxyhippurate (salicylurate) 1.0097 1.0223 0.2747 2.4149 1.7662 0.3412 0.4262 0.2747 0.5894 1.5028 0.7333 0.3515 3.1924 0.3549 1.1913 0.4934 1.0000 0.8418 1.1926 1.2583 1.5664 1.0246 0.8239 0.5296 0.2747 0.6560 5.9092 2.0535 1.0320 7.7965 0.6295 0.4537 1.1735 0.9506 0.6715 0.7634 2.5669 0.4743 1.7078 0.5484 0.3116 0.2747 0.7747 2.2198 0.7124 0.6198 1.2999 0.8850 0.3638 1.3952 0.6941 0.6435 1.3192 1.9232 2.3013 1.7569 8.7962 8.2236 0.3720 0.4246 0.2971 0.2952 7.4676 2.3946 12.0834 0.9979 1.0021 0.4810 1.3672 1.4464 2-hydroxyibuprofen 0.1836 68.5496 0.1836 0.1836 0.1836 1.1776 0.4106 0.6211 0.1836 0.1836 0.1836 0.4517 0.1836 2.2589 0.1836 2.3329 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 60.9043 0.1836 0.8224 0.4200 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 14.3126 12.1817 0.1836 0.1836 0.9936 0.3033 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 3.6250 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 0.1836 1.0000 0.1836 2-hydroxyoctanoate 1.6630 0.9918 0.9324 0.9952 0.9465 1.0389 0.6134 1.7879 0.7293 0.6395 1.0048 1.2214 1.9598 0.8010 1.1620 0.9570 2.1695 1.4806 1.8301 1.2092 1.5367 1.6328 1.9143 1.0717 0.8184 0.4836 1.4125 1.0478 0.9491 0.8236 0.8124 0.7302 0.8287 0.8433 1.7501 0.9256 0.9186 0.7354 0.9497 0.9537 1.0037 0.7826 0.8607 0.7787 1.4860 1.2788 1.1311 0.8436 3.3028 0.9113 0.8245 0.6512 1.5484 1.5265 0.7680 0.9963 0.7843 1.2590 1.1965 1.1285 1.4458 0.9065 1.5102 2.2678 1.4548 1.1362 1.0769 1.2592 0.9756 0.6952 2-hydroxypalmitate 0.7003 0.8561 0.9941 1.0080 0.7321 1.0866 0.9086 0.9996 0.8233 0.9889 1.0341 0.9634 0.8331 0.8579 1.1013 1.0920 0.7946 0.8236 1.1390 1.2262 1.3306 1.1919 1.2402 1.1077 1.0079 1.1020 0.8029 0.6629 1.0033 0.9326 1.0184 1.0004 0.9877 1.2637 1.0895 0.8032 0.8701 0.7258 1.1409 1.0883 0.6992 1.6874 0.9505 1.3519 1.8046 1.0521 0.7780 0.6869 1.0011 1.0713 0.8085 0.8134 1.0429 0.7424 0.6913 0.9500 0.9989 1.1526 1.0460 1.0518 0.7626 1.0177 0.9614 1.4924 0.9263 1.1243 1.2192 1.4562 0.9029 0.8435 2-hydroxystearate 0.7539 0.7557 1.4953 1.0491 0.6165 1.1470 0.9119 1.0013 0.9454 1.0935 1.0641 0.7870 0.8582 1.2755 1.2275 0.9634 0.8567 0.9127 1.4661 1.3121 1.0834 1.4059 1.3150 0.9345 1.4444 1.2725 0.8655 0.7868 1.2140 0.8875 0.9968 0.9987 0.9962 1.2058 1.1014 0.8100 0.9020 0.6947 1.0697 1.0809 0.7885 1.6963 0.8842 1.2551 2.3377 1.0827 0.8652 0.7404 1.0594 0.9161 1.0153 0.8451 1.0789 0.7771 0.6386 0.9263 1.1251 1.2327 1.1047 1.2457 0.7972 0.9677 0.8002 1.1985 1.0519 0.9847 1.2420 1.4076 0.9378 0.7996 2-keto-3-deoxy-gluconate 0.8863 0.8861 1.1439 1.2450 1.5566 1.2237 0.6551 0.7021 0.6360 0.8114 0.7127 1.0188 1.2903 0.8022 1.0291 1.2887 0.8191 0.8544 1.2583 1.2356 0.9881 0.8707 1.1925 1.0676 0.5432 0.6181 1.0119 0.8771 1.2043 1.3337 0.8053 0.6005 1.2983 1.2973 0.9011 1.1723 0.6746 0.8635 0.7427 1.3453 1.3626 0.6679 0.9361 1.1592 0.8746 0.9419 0.9578 1.3628 0.6282 0.6673 1.0326 0.9813 1.3250 1.2358 2.0615 1.2247 0.4150 0.8451 1.0187 1.4639 0.6823 0.9722 1.4434 1.1666 0.3164 1.1000 0.7144 1.3492 1.4324 1.3701 2-linoleoylglycerol (18:2) 0.0377 0.0377 1.2898 0.7308 0.0377 0.0377 0.0377 0.3439 0.9783 1.8079 1.8206 0.0377 0.0377 0.0377 0.7261 0.6901 0.5460 0.7878 0.5020 2.2211 1.5647 1.2870 0.6376 2.1627 0.4591 0.6906 1.2647 1.0217 0.6440 0.5210 0.0377 1.5412 1.0809 1.8934 1.2043 0.0377 0.0377 1.6515 1.1663 1.6519 0.7845 4.2042 0.8369 1.6689 0.6596 0.0377 0.7097 1.1251 1.8420 0.5807 1.3217 0.6948 0.6010 0.3757 0.0377 0.0377 0.0377 1.6167 1.8870 1.4729 0.7111 0.5687 0.0377 1.0000 2.0519 2.2873 0.5844 0.6898 0.2294 1.1448 2-methoxyacetaminophen glucuronide* 0.6779 0.6779 0.6779 0.6779 0.6779 13.1166 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.9093 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 1.0000 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 1.3221 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 0.6779 2-methoxyacetaminophen sulfate* 0.2410 0.2410 0.2410 0.2410 0.2410 25.7495 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 1.7096 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2904 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 0.2410 2-methylbutyrylcarnitine (C5) 1.4673 1.0511 0.9223 1.1422 0.6089 0.9705 0.9963 0.6023 0.5879 0.6035 0.9738 1.0443 0.6822 0.5354 2.4210 1.7054 1.0512 0.8457 1.0768 1.1580 1.0037 1.1212 1.5377 1.3261 1.0341 0.6285 1.3936 1.0867 0.6857 0.6437 0.7859 0.9062 1.5481 1.2675 0.8114 0.9051 1.0069 0.8630 0.5320 0.5307 1.1438 1.5648 1.1422 1.1781 1.1920 0.8121 0.6875 1.0539 0.8274 0.5028 0.9931 1.2445 0.9784 1.1118 0.8027 1.5169 1.0570 1.0244 0.9350 0.5633 1.2506 0.8988 0.9485 1.1044 0.8614 0.9215 1.3347 1.4477 0.9763 1.1728 2-naphthol sulfate 3.7412 4.3668 1.6363 1.3384 0.2352 0.2352 7.3189 8.6035 0.2352 0.2352 0.5950 0.8316 0.2352 0.2352 0.4317 0.2352 0.8030 1.0444 0.2352 0.2376 0.4793 0.3755 0.9319 0.4587 3.0355 2.0343 1.0501 0.9552 3.2281 2.9338 0.3047 0.2352 0.9556 0.7152 3.4236 2.7636 0.3824 0.3455 0.9947 1.0053 0.8654 0.7420 1.8794 0.7176 0.7990 0.2774 1.7475 0.5991 1.7658 1.6485 3.7318 3.7102 1.7884 1.3583 0.7069 0.8265 1.5312 1.1375 1.6523 2.3080 1.1972 0.9280 1.2059 0.7377 0.4735 0.3753 1.1317 0.5931 1.6080 0.7462 2'-O-methylcytidine 1.0109 0.4392 1.5650 1.2187 2.3632 1.7550 0.6989 0.4392 0.4392 0.9891 0.6920 0.6951 1.0892 1.5059 0.4392 0.4392 0.4392 0.4392 0.6570 0.4392 0.4392 0.9733 1.6956 0.8244 0.4392 0.4392 0.8721 0.8315 1.3530 0.4392 0.4392 1.7704 0.4392 0.4392 0.4392 0.4392 0.6871 0.8284 1.3913 1.2624 0.5974 0.9278 0.9831 1.0290 1.5047 0.9947 1.3954 0.8726 1.0581 0.6754 1.4005 1.3064 0.8867 0.7020 0.9955 1.0534 1.4137 1.0782 0.9932 1.4712 0.8253 1.1276 0.8924 1.7361 0.9337 1.1413 0.9790 0.8230 1.0045 1.2097 2'-O-methyluridine 1.1101 0.9437 1.2369 1.2290 1.4935 1.4623 0.7075 0.5393 0.7012 0.9562 0.8678 0.6157 1.1344 1.3147 0.9252 0.5393 1.0219 0.7612 0.8551 1.1058 0.9754 1.0042 1.1742 1.2008 0.7040 0.5393 1.3509 0.9140 0.9958 1.2326 2.1099 1.4999 0.7717 0.9014 0.9906 1.2811 0.8671 0.7085 1.0962 1.2872 0.6576 0.7898 0.8398 0.9704 1.0296 0.9305 1.0654 1.1185 0.9531 0.8328 1.3574 1.3682 1.1062 1.1501 0.8965 0.8230 1.5895 1.4230 0.9602 0.7571 0.8057 0.7391 1.2023 1.2260 0.9051 0.8773 1.1346 1.2597 1.3968 1.0870 2-oxoarginine* 1.2652 1.3636 0.2563 0.7384 0.9696 0.7976 1.3127 0.4735 0.6626 1.6351 0.6741 1.2921 1.2738 1.0304 0.7111 2.1277 1.7074 1.3630 0.6581 2.3751 0.8237 0.6746 0.5812 1.7501 0.5631 1.3958 1.3135 1.3308 0.4108 0.6968 1.4310 0.9252 1.0545 0.8432 0.4951 1.7697 0.9376 0.8681 0.5298 2.7313 1.8504 1.1034 0.9058 1.0355 0.6547 0.9529 2.4575 2.0038 0.6054 1.2724 1.0160 1.3059 0.8791 1.3089 0.7757 1.9040 0.8159 1.5463 0.7651 2.7403 0.6780 0.5660 0.4742 1.1760 1.1338 0.9840 0.5231 1.6910 0.7033 1.3977 2-palmitoyl-GPC* (16:0)* 0.7657 0.7773 0.8386 0.9511 1.1187 1.0997 1.3300 0.8268 0.5352 0.9114 1.2439 1.0897 1.3158 1.1677 1.1029 1.0122 0.9042 1.1180 1.1196 1.3551 1.5553 1.4378 0.7919 0.8509 1.0408 0.8680 0.7269 0.7166 0.8623 0.9179 0.8088 0.7173 0.9878 1.1328 1.1939 1.1045 1.0206 0.8591 0.8378 0.9439 0.9534 1.5310 0.8354 1.2057 2.1736 0.9324 0.9634 0.6861 1.0939 1.6577 0.8463 0.8022 1.0144 0.7774 0.8412 0.9702 1.2693 1.1777 1.2672 1.1773 0.7643 0.9946 0.7960 1.0260 1.4527 1.3630 1.1223 1.4756 1.0054 0.9327 2-piperidinone 4.6603 0.2841 1.3932 0.4817 0.6867 1.5559 0.6427 0.6225 14.1016 5.9865 2.3787 0.6164 0.3255 0.7564 4.3584 3.5001 0.6949 0.4312 3.2515 2.0487 0.6073 0.6629 0.5689 0.4085 0.8597 1.1550 11.6624 5.5490 0.4641 0.3462 3.5813 2.0012 1.1403 0.6083 4.5000 8.0951 0.8078 0.3084 1.1365 1.5257 0.9601 2.8518 1.0399 0.5803 2.0621 8.0105 0.5422 0.3019 0.1728 0.2815 2.4609 2.0436 6.7974 1.2322 5.1404 0.9253 1.2379 0.2762 3.4648 0.5142 0.2269 0.3323 1.3006 0.4722 0.1434 0.3158 1.3922 0.4457 2.8644 1.6931 2R,3R-dihydroxybutyrate 1.6475 0.8000 0.6749 0.3969 1.0732 0.8141 1.1942 0.6154 1.6491 1.2757 1.1959 0.6785 1.9978 1.6028 1.2282 0.9221 1.3931 0.8870 1.0468 0.7411 1.2479 0.6345 1.3440 1.0863 0.7002 0.4850 1.5445 0.9674 1.1501 0.6160 1.0326 0.5684 1.5703 0.9085 0.7796 0.8720 1.4065 0.9801 0.5157 0.5438 0.7776 0.5828 0.7859 0.6876 0.6864 0.5046 2.8997 3.1253 1.2966 1.2762 1.6746 0.9261 1.0199 1.3221 1.2352 0.8883 2.0149 1.2070 1.1169 0.6075 1.4814 0.6845 0.9033 0.8446 2.5565 2.2222 0.9698 0.9288 1.2828 1.2330 2S,3R-dihydroxybutyrate 1.3046 2.0332 0.6056 1.0009 0.6448 0.9239 1.6967 0.7923 0.7437 0.8786 1.4468 1.6889 0.9462 0.8077 1.4662 1.0627 1.3109 1.2254 1.3612 0.9072 0.7073 1.2566 1.9259 1.4196 0.8021 0.9355 1.7788 0.7866 1.0259 0.9499 0.6638 0.5752 0.8634 1.0615 1.0951 0.9991 1.6487 0.7903 0.8548 1.4143 0.6457 0.5707 1.2877 1.2573 0.5597 0.6603 0.6471 1.0907 1.8848 0.5217 0.8469 0.5861 1.9938 1.0021 0.8762 1.1378 0.8015 1.1040 0.9311 0.7600 1.2721 1.0219 1.2004 1.5409 1.0355 0.7700 0.9979 1.2491 2.0257 0.8885 2-stearoyl-GPE (18:0)* 0.8264 0.8538 0.7422 1.2735 1.1211 1.5421 1.0964 0.6435 0.9258 1.0504 1.3333 0.9977 1.8594 1.3351 1.2614 0.9183 0.8152 1.0381 1.0454 1.3251 1.7428 1.3801 1.0194 0.8676 1.3650 0.7734 0.6853 0.5052 0.7430 0.7691 0.7832 1.0023 0.7841 0.9300 1.2062 0.9826 1.0858 0.9493 0.9634 0.9885 0.9544 1.1428 0.9041 1.0156 3.1443 1.1824 0.9175 0.6164 1.3994 2.6521 0.6356 0.6678 1.0253 0.8664 0.8026 0.9433 1.1526 0.8930 1.0472 1.0115 0.7993 0.9176 0.8105 1.0252 1.7416 1.3256 1.1205 2.1409 1.0527 0.9043 3-(3-amino-3-carboxypropyl)uridine* 0.9520 1.0963 0.7813 0.6461 1.4193 0.9033 0.8650 0.6461 0.6461 0.6461 0.6461 0.8570 1.1440 1.0000 0.8503 0.6461 1.1893 1.1837 1.3205 1.3756 1.0147 0.6718 1.6772 1.3041 0.9219 0.6461 0.9416 0.9390 1.3644 2.4371 0.7602 0.6461 0.6658 0.8712 1.0537 1.0423 1.0315 0.6766 1.0042 0.9552 0.7512 1.0014 1.2022 0.9172 0.9907 1.0016 0.8497 1.0089 0.8754 0.8638 0.9077 1.0166 1.3494 1.3401 0.9532 1.1146 0.8793 0.8404 0.8555 0.8691 0.8625 0.9986 1.0053 1.1672 1.0069 1.2213 1.0968 1.3400 1.1247 0.9216 3-(3-hydroxyphenyl)propionate 1.4695 0.9337 1.1616 3.0326 0.6309 0.4350 0.9226 0.1696 1.8252 0.6982 0.3873 0.9014 0.9525 0.6637 1.0475 1.5101 2.1342 2.8291 2.1072 0.8548 5.6973 5.0918 0.3856 1.1570 0.1696 0.1696 0.9232 1.4563 0.1696 0.3839 0.6901 0.6239 0.1696 0.1696 7.6064 1.5652 3.0014 1.9511 1.9845 1.1946 0.9963 1.3212 0.5122 0.1696 1.7341 0.9560 0.9821 0.7321 0.9118 1.1551 0.9134 2.2417 1.0025 0.1896 5.2921 4.9281 0.2876 0.3955 0.2424 0.6199 4.0929 2.8574 0.4750 0.3716 0.7992 1.3912 1.0459 0.9975 5.2232 1.4884 3-(3-hydroxyphenyl)propionate sulfate 0.7913 0.4294 0.2984 1.1709 1.0268 0.2984 2.4085 0.2984 0.2984 0.2984 0.2984 0.2984 0.2984 0.2984 0.2984 0.2984 1.1324 1.1122 0.9825 0.2984 1.7278 1.4895 0.8904 0.2984 0.2984 0.2984 0.8703 1.0175 0.2984 0.5019 0.9427 0.2984 0.2984 0.2984 4.0780 0.7145 3.6363 1.8270 1.7170 0.7017 0.6910 0.9519 0.3386 0.2984 4.5102 0.8153 0.5025 0.2984 0.5128 0.5492 1.1316 1.6858 0.7079 0.2984 8.9217 4.0427 3.5774 3.0474 0.2984 0.7118 3.7181 2.0733 1.6468 0.8487 0.4032 0.5160 0.8084 1.0481 2.7516 0.5494 3-(4-hydroxyphenyl)lactate (HPLA) 0.9331 0.7168 0.5882 0.5654 1.1098 1.0904 1.2339 1.0597 0.4022 0.6068 0.7967 0.9420 1.2533 0.7755 0.9367 0.8069 0.9903 0.9308 0.8626 1.2672 0.7387 0.6435 1.2434 1.3634 1.1002 0.7553 1.7958 1.3779 1.0128 1.1585 1.4033 1.1036 1.0097 1.1032 0.9227 1.4038 1.1951 1.0923 0.9970 1.0030 1.4376 0.8493 0.6376 0.5971 1.1132 0.8033 0.8159 0.8305 0.7108 0.5798 1.2362 1.1815 1.5889 1.4418 1.1903 0.9966 1.0407 1.0862 0.8657 0.7401 1.1637 1.1269 1.0349 1.3601 1.1742 0.8276 0.7915 0.9176 0.9650 0.7249 3-(methylthio)acetaminophen sulfate* 0.5000 0.5000 0.5000 0.5000 0.5000 40.9078 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5129 0.5000 0.7330 0.5000 0.5000 0.5000 1.2670 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 5.7191 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 1.0000 3.6901 0.6052 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 1.1123 0.5000 0.5000 0.5370 0.5000 3-(N-acetyl-L-cystein-S-yl) acetaminophen 0.0667 0.0667 0.0667 0.0667 0.0667 1.9333 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.9008 1.0992 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 0.0667 3,4-dihydroxybutyrate 1.2752 1.0867 1.0925 1.1699 1.0038 1.0790 0.8390 1.0565 0.8188 0.8778 1.2955 1.1555 1.1208 0.9914 1.0714 1.0090 0.9948 1.0604 1.0539 0.9962 0.9342 0.9888 1.2403 1.0394 0.8372 0.8827 0.9480 0.7233 0.8827 0.9590 0.8487 0.8295 1.0120 0.9423 1.0451 0.9600 1.1729 0.9688 0.8386 0.9779 1.1643 1.0483 1.3063 1.0370 0.8317 0.9250 0.8535 0.9420 1.1991 1.0704 1.0155 0.8500 1.0563 1.0208 1.0279 1.1500 0.7089 0.7976 0.8588 0.8485 0.9845 0.9791 0.9675 1.3089 1.0262 0.9170 1.2027 2.4769 1.0275 0.9265 3-amino-2-piperidone 1.1308 1.1736 0.6752 1.2693 0.7730 1.4995 1.0000 0.9313 0.5504 0.8609 1.0572 0.9441 0.7161 0.7619 0.9560 1.2222 0.7717 0.8483 2.1274 1.4390 1.1763 0.9861 0.8136 0.6095 1.6482 0.9725 1.6696 1.1089 1.1528 0.9157 0.8727 0.8962 1.4661 1.3171 1.0539 1.2008 0.7153 0.9209 0.8828 1.0624 1.0384 1.0755 0.9731 0.9084 1.0441 1.0048 0.6791 0.6621 0.5504 0.7252 0.9488 1.0094 1.0371 1.0098 1.1234 1.1936 1.0218 1.0430 1.2455 1.0682 1.0969 0.8141 0.8973 1.0444 0.6795 0.7396 1.2170 0.9952 0.8096 0.9126 3-aminoisobutyrate 0.8973 1.4840 1.4190 1.4093 0.9465 1.4709 0.6604 0.8687 0.5341 0.3808 0.9346 1.6032 1.2276 1.5270 1.3784 1.2003 1.0535 1.4933 2.6743 1.6713 0.5458 0.8717 2.1616 1.9337 0.5857 0.7197 0.3938 0.3102 0.9099 1.0618 0.5846 0.8121 1.2953 1.4356 0.9319 0.8628 1.8485 0.9433 0.7755 0.9612 0.8797 1.5340 1.0916 1.1884 1.0388 1.2311 1.8183 1.9957 1.3394 0.9427 0.5347 0.7684 1.8040 0.9561 0.6980 1.1160 1.0474 0.9405 0.4714 0.5833 0.7963 1.0993 0.4314 0.9014 0.5742 0.7192 1.9160 1.6533 2.3411 1.3979 3beta-hydroxy-5-cholestenoate 0.9210 0.8772 1.2140 1.2261 0.7197 0.9987 1.1362 1.5228 0.8900 1.1951 0.7695 1.3092 0.7308 0.8873 0.8161 0.8990 1.4438 1.5261 1.4253 1.3868 0.8079 1.0121 1.1910 1.5099 0.9965 1.0013 1.3069 1.3005 1.3263 1.0750 0.7616 0.6900 0.8364 0.9968 0.8657 0.9625 0.8812 0.5843 1.5111 1.2945 0.8250 1.3926 0.9286 1.3627 1.8967 1.0056 0.7969 0.8034 0.7216 0.9409 0.8807 1.0375 1.6105 1.1701 0.6050 0.8521 1.3756 1.2024 1.1403 1.0463 0.8824 0.9944 0.9220 1.1910 0.7487 0.8865 1.5648 2.0029 1.1512 0.8885 3b-hydroxy-5-cholenoic acid 0.7943 1.0344 0.3812 0.6808 0.3649 0.6087 2.7804 4.6136 0.3649 0.3649 0.6757 1.0000 0.6291 1.2202 0.3649 0.8677 0.8732 1.3587 1.4548 1.2771 1.4883 1.5444 0.7260 1.1702 1.2242 1.3833 0.7166 0.5896 3.5184 1.6518 1.0037 0.8735 0.3649 0.7146 0.7097 0.3649 0.8661 1.1222 1.2431 0.9324 0.9909 1.7428 1.0000 1.8888 0.7764 0.5841 1.3869 1.2665 0.3649 0.5466 1.4921 1.6731 1.1886 0.9169 0.5456 0.6269 1.0344 0.8413 1.1764 1.5013 0.7692 1.0474 1.2373 0.6555 0.8198 1.0003 0.7314 0.7669 1.0825 0.9571 3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP) 2.9665 1.7012 1.3360 0.9575 1.0425 1.1186 0.4734 0.6820 0.8662 0.8105 1.5820 1.3504 1.3415 0.8240 1.1407 0.6062 1.7406 0.8612 1.3817 0.7249 1.0730 1.5666 3.3136 1.2702 1.3025 0.8196 0.9256 0.5892 0.8192 0.4799 0.9248 0.5278 1.2079 0.8110 1.5463 0.8674 1.2604 0.6690 1.0186 0.9429 0.6727 0.5192 2.2073 1.1903 3.0469 1.3670 0.9412 0.4565 1.6787 0.4549 1.9137 1.1495 1.7319 1.1370 2.0824 0.9814 2.2992 1.1370 0.8390 0.4468 0.9239 0.7601 1.4779 1.1268 1.4781 0.9767 0.7820 0.4642 0.8109 0.5654 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 6.3161 5.8533 0.9858 0.9152 13.6884 14.0537 0.5288 0.5007 7.8191 6.3607 1.0142 1.0314 4.2357 3.4617 0.1565 0.1409 0.3989 0.2996 0.5927 0.5282 3.8015 5.0400 13.0075 10.7970 0.5935 0.4464 0.1495 0.2154 0.4475 0.3601 2.8962 1.8281 0.9004 0.8421 2.3434 1.8742 4.2696 3.2706 0.5117 0.3961 2.6211 3.3596 0.9991 0.8658 4.8304 3.9664 0.2461 0.2067 3.1857 2.3648 2.6195 2.3254 0.8592 0.5611 0.2407 0.2254 10.5683 7.7897 2.1203 1.3934 1.0009 0.8917 0.7333 0.7104 0.5628 0.4709 0.6538 0.6710 1.6624 1.2670 3-formylindole 1.1479 0.7160 0.8717 0.9782 1.0782 1.0170 0.8122 0.5035 0.9338 0.8255 1.2151 1.0018 1.3894 0.9986 1.9799 1.7350 1.4884 1.1678 1.2235 1.5793 1.4791 2.1450 0.8930 0.8695 0.7879 0.7472 0.9730 2.3515 0.6129 0.7571 0.9824 0.6840 0.8881 1.2379 1.0014 1.2501 1.2995 1.0496 1.2203 1.1295 0.9665 0.8015 0.8657 0.9454 1.2393 0.9717 1.2214 1.4617 1.3561 1.8299 0.8164 0.8750 1.1165 0.8265 0.3817 0.7424 1.1041 0.9053 0.7325 0.8359 1.0417 1.0037 0.8929 0.7589 1.6576 1.3966 1.0067 0.7968 1.1229 0.9963 3-hydroxy-2-ethylpropionate 1.1159 1.4039 1.4811 1.1320 0.5677 1.0975 0.9786 1.0703 0.9621 0.6191 0.9781 1.2919 0.7916 0.7393 1.6578 1.0214 0.7375 0.5341 1.3585 1.2649 0.6192 0.9483 1.6152 1.6877 0.8330 0.8458 0.9493 0.9487 0.8888 1.0996 1.0796 1.1040 1.0415 1.1220 0.8621 0.9238 1.1203 0.9358 0.6239 0.7753 1.2575 1.5166 1.1864 1.1641 0.7477 1.0512 0.5706 0.8103 1.4347 0.7163 0.8932 0.9057 0.8771 1.1119 1.2676 1.3554 0.9019 0.6350 0.9268 0.5318 0.8744 1.1651 1.2660 1.3070 1.1601 0.7745 1.2247 1.7453 1.1370 0.9488 3-hydroxy-3-methylglutarate 0.8506 1.1735 0.8868 0.9523 1.1840 2.3327 0.8601 1.0119 0.9988 0.8936 1.0012 0.9423 1.1386 1.0332 1.0399 1.1078 0.8902 0.9392 1.0886 1.1373 0.7210 0.8426 1.2913 1.1733 0.8249 0.7766 1.1154 0.6243 0.9316 1.0430 0.8123 0.6882 1.6297 1.3109 0.9766 1.0462 0.9974 0.9524 1.2449 1.1095 0.8026 1.0352 0.7696 0.8845 1.1155 0.9978 0.9549 1.1025 1.3917 0.8667 0.8076 0.8699 1.2394 1.1260 1.0022 1.8349 1.3683 0.7724 0.7501 0.9035 0.7975 0.8879 0.8137 1.0154 0.8959 1.0659 1.1087 1.1480 1.2002 1.0840 3-hydroxyadipate* 0.7654 2.5692 5.0241 4.0116 0.5151 1.6641 0.4526 1.8013 1.0483 1.0928 0.5874 0.9695 0.4526 0.8447 1.6196 1.5709 0.8549 0.9708 1.4363 1.2018 0.6533 1.6470 1.3907 0.8554 0.8250 0.8408 0.7768 0.4526 1.0292 0.8820 0.8538 0.9313 0.9212 2.0004 2.6254 1.9779 1.6640 1.1932 0.4526 0.4526 0.4526 0.6582 1.0002 0.9675 0.4526 1.0609 0.4526 0.4526 3.3235 0.7707 0.9417 0.9291 1.5203 1.0706 0.4526 0.5510 0.4526 0.4526 0.8406 0.4526 0.9707 1.1775 0.7970 1.1065 0.4526 0.4526 0.9998 1.4788 1.9306 0.8014 3-hydroxybutyrate (BHBA) 0.5756 3.9423 6.8048 4.7307 0.2682 5.9941 0.3749 1.7615 6.5500 3.4655 0.3455 3.3676 0.3586 1.3572 1.7824 0.9267 0.3269 0.8983 2.5501 0.7174 0.3283 3.5985 5.2831 3.7398 0.7107 1.6839 0.4209 0.5182 0.8153 0.5847 0.3240 0.7710 1.1482 1.0733 1.1155 0.8154 1.5882 2.5206 2.9145 1.8473 0.4674 0.6842 1.0070 2.1855 0.3367 2.8445 0.3505 0.3588 19.5963 1.4846 0.2774 0.4497 0.9930 0.4674 0.4072 0.8164 0.3229 0.7082 1.0183 0.9618 0.3533 0.7857 1.3023 3.5561 0.3479 1.3414 2.1326 6.2374 4.3139 1.4091 3-hydroxybutyroylglycine 0.4579 1.6392 1.5154 1.2044 0.6184 2.9727 0.4888 1.1459 1.1331 0.8092 0.7336 1.6077 0.8339 0.9680 0.8456 0.6761 0.3225 0.9655 1.0348 0.9675 0.6594 1.3343 1.1922 0.9261 0.7268 0.8518 0.7926 0.8686 1.3759 1.1658 1.2397 1.1366 1.0320 1.8218 1.4913 1.6714 1.1321 1.4437 1.0319 1.2287 0.7852 1.5008 1.0320 1.6843 0.8851 1.1925 0.2906 0.3448 2.1226 0.9681 0.7749 0.8063 2.0885 2.0768 0.9066 0.8039 0.6121 0.5771 1.0548 1.1141 0.7505 0.6491 1.2442 1.5727 0.6612 0.7939 2.0459 2.6191 0.8674 0.5251 3-hydroxydecanoate 0.6184 1.1497 2.1637 1.4155 0.2514 1.7668 0.6808 0.9361 1.1036 1.7037 0.4641 1.6050 0.2593 0.6216 0.8021 0.5946 0.5861 1.0639 2.3695 1.2792 0.3557 1.7478 1.5541 1.1042 1.2137 1.1293 0.6253 0.8216 1.8996 0.5214 0.4045 0.4311 0.4788 0.6257 1.6019 1.0925 1.6765 1.7326 1.6303 1.0850 0.7424 0.6941 0.7679 1.2690 0.8657 2.0436 0.5966 0.5140 3.6563 0.5361 0.5472 0.8450 0.9230 0.9698 0.6702 1.1269 0.5214 0.8725 1.2979 0.5176 0.6828 1.1629 1.1719 1.9073 0.9068 2.3343 1.0302 2.4265 3.2691 1.8778 3-hydroxydodecanedioate* 0.4038 1.2866 5.4589 3.3078 0.1444 3.4536 0.1444 0.8754 0.9485 1.3555 0.1444 0.9684 0.1444 0.1444 0.5741 0.7092 0.3251 0.9253 3.8592 1.1939 0.1444 1.9599 1.1152 1.0538 0.3349 0.8358 0.8951 2.0175 1.0933 0.5391 0.1444 0.1444 0.6279 0.7567 1.6437 1.0316 1.1140 1.4126 3.4318 1.2652 0.9082 0.6635 0.9481 1.3204 1.0204 3.5963 0.1444 0.1444 5.6248 0.5663 0.1444 0.3506 1.0000 0.7662 0.1444 0.5846 0.1444 0.1444 0.5722 0.3294 0.5210 0.7288 0.9360 3.4217 0.2248 1.2475 1.1048 5.4141 3.4861 1.1562 3-hydroxyhexanoate 0.9005 1.7909 2.6029 2.0260 0.4687 1.7149 1.1336 1.2144 1.3095 1.3651 0.5961 1.1244 0.5101 0.9371 1.1063 0.8304 0.5243 0.8843 1.6443 0.9024 0.5814 1.2452 1.8410 1.5356 0.9249 0.8874 1.0196 0.8306 0.9930 0.7119 1.0182 0.5636 0.6041 0.7736 1.6233 1.0070 1.5239 1.6717 0.8944 0.9727 0.7513 0.7452 1.0870 1.2501 0.7304 1.1113 0.6109 0.4920 2.5485 0.6602 0.9866 0.9684 1.3507 1.1650 1.0468 1.3075 0.6846 0.9619 1.0049 0.6846 0.9951 1.4373 1.1278 1.9106 0.9905 1.4131 0.9947 1.6191 2.0654 0.8983 3-hydroxyhexanoylcarnitine (1) 0.5818 0.6244 1.8449 1.7053 0.5565 1.4076 0.3988 0.7935 1.1735 0.9696 0.5969 1.2579 0.5326 1.2845 1.2281 0.7282 0.6422 0.7015 1.2249 0.9659 0.3988 0.9850 2.4569 1.6949 0.8988 1.0180 1.4405 1.4692 1.2755 0.3988 0.4048 0.7368 1.0150 1.3925 1.2647 0.7555 1.0550 1.3488 0.9923 0.8993 0.7022 0.5195 1.0879 1.0841 0.5981 0.8399 0.7527 0.6243 2.2721 0.9102 1.2444 1.2504 2.0565 1.5844 0.8414 1.6615 0.7165 0.4045 1.1359 1.0077 0.7822 1.0461 1.1640 1.5216 0.6114 1.1603 0.8345 0.9829 1.5580 0.7132 3-hydroxyhippurate 1.9361 1.1166 0.5684 1.4304 1.4874 0.3655 1.0762 0.1367 0.2926 0.2384 0.6135 0.7627 1.5155 0.8316 0.5900 0.7030 2.5217 2.7287 1.9624 1.0294 4.2641 3.3128 1.1537 0.7633 0.2125 0.1344 1.6539 2.1554 0.1869 2.2133 1.8238 0.8219 0.2787 0.1459 3.1904 0.9706 2.4952 1.1546 1.6965 0.9901 1.0099 1.0300 0.4282 0.1289 3.4618 1.0398 1.1526 0.7972 0.4989 0.7660 1.0215 1.9413 0.4239 0.1295 3.8844 1.9785 0.2718 0.2406 0.0720 0.2207 2.2339 1.2797 0.3890 0.1444 0.5806 0.8953 1.1000 0.8306 4.9039 1.5694 3-hydroxyisobutyrate 1.3759 1.4500 1.3942 1.2286 0.5951 2.2973 0.9319 1.0394 2.0065 1.0328 0.6547 1.5007 1.1364 0.6953 1.4882 0.7034 0.9760 1.0240 1.2807 0.7262 0.4247 1.1373 2.2230 0.8773 1.4112 0.7700 1.3271 0.7984 0.6310 0.6733 0.8957 0.6834 1.0914 0.6542 0.3521 0.9339 1.2356 1.2518 1.5213 1.6329 1.1933 0.8902 0.9210 1.3757 0.5121 1.9227 0.7599 0.7164 0.2767 0.4435 1.0957 0.8258 0.9977 0.9009 0.7387 0.8113 1.2103 1.0023 1.0913 0.8998 0.9677 1.0282 1.4440 2.5519 0.7636 0.4250 1.5355 2.2669 2.1880 0.5389 3-hydroxylaurate 0.4792 1.4385 1.8717 1.2980 0.1205 1.8146 0.4816 0.9034 1.3818 2.3283 0.3266 1.6891 0.2494 0.5248 0.7542 0.4476 0.5004 1.2380 2.5693 1.3022 0.1772 1.7661 2.0267 1.2288 1.5797 1.1546 0.4979 1.0966 2.3399 0.4492 0.4040 0.3126 0.4999 0.4511 0.8406 1.3628 1.9617 1.9970 2.1635 1.1351 0.7030 0.6493 0.8153 1.3858 0.8687 2.5024 0.6125 0.4668 4.0717 0.4165 0.4467 0.9740 0.8046 0.7628 0.8197 1.0260 0.5192 0.8682 1.5214 0.4741 0.6338 1.0367 1.3089 1.9194 0.9069 2.3058 1.3094 3.5627 3.4298 1.8961 3-hydroxyoctanoate 0.9384 1.3695 2.4380 2.1465 0.4019 1.6460 0.7296 1.0502 1.1724 1.2731 0.5785 1.3420 0.3200 0.7263 1.3167 0.8297 0.6143 1.0885 1.9179 1.2926 0.4665 1.3431 1.8463 1.3545 1.2130 0.8740 0.7488 0.7601 1.2022 0.6066 0.4834 0.5116 0.5414 0.7387 1.6322 0.9498 1.4161 1.6620 1.1674 1.0188 0.7292 0.6866 0.8068 1.1107 0.7524 1.2982 0.5621 0.5016 2.9485 0.5637 0.6788 0.8315 1.1618 0.9812 0.8435 1.5008 0.6552 0.6613 1.2489 0.7012 0.8273 1.2013 1.1116 2.2335 0.8612 1.8698 0.9723 2.2630 2.3852 1.4806 3-hydroxypyridine sulfate 0.6203 0.4943 0.2999 0.4531 3.6188 0.6671 0.3725 0.3769 0.1472 0.2649 1.2782 3.4629 71.3921 0.2893 5.2335 0.5264 1.3109 0.1472 2.7923 2.0666 1.2766 1.3795 7.3481 0.8928 2.4782 0.6117 0.3610 0.5017 1.1749 3.7195 1.8790 0.9209 1.4124 0.9637 3.4238 1.0000 2.1031 0.4393 1.1537 1.1286 3.6133 1.7424 5.3701 2.5022 1.8824 0.3023 0.8714 0.1846 1.7177 0.5835 1.7169 1.3946 1.5983 2.2128 1.4827 0.8558 0.3837 0.2141 0.6463 0.7583 0.5208 0.5923 0.6704 0.6130 0.4688 1.1343 1.8062 0.2717 2.3742 0.2962 3-hydroxysebacate 0.8276 1.8348 5.4426 4.5420 0.6184 3.0813 0.3640 1.6831 0.7299 0.7196 0.1665 0.1665 0.1665 0.2685 1.4096 0.6587 0.5379 1.0454 1.7368 1.1728 0.1665 0.9866 0.8650 0.1665 0.1665 0.4992 0.8909 1.1353 0.7914 1.8010 0.1665 0.3332 1.0000 1.2372 1.9784 1.3352 1.8353 2.1673 1.9823 1.1122 0.7830 0.9713 0.9127 1.1716 0.7640 2.0588 0.3791 0.1665 9.2451 1.1055 0.5133 0.5850 1.4833 1.4220 0.5539 1.0000 0.1665 0.1823 0.8555 0.6009 0.6561 0.9590 0.9043 3.5139 0.4040 1.2675 1.5453 5.1082 4.4985 1.4241 3-hydroxystachydrine* 0.1310 0.2324 1.2771 2.2089 0.1348 0.9817 0.5886 0.9453 0.1031 0.5050 1.1709 1.0183 2.6334 1.4950 0.1116 0.5653 0.8013 0.6126 0.1198 0.6606 0.1421 2.1531 0.3581 1.1683 1.3624 1.7712 9.9310 4.0875 1.0904 2.6041 0.4425 1.0220 1.1222 2.4070 0.1031 0.8239 1.0489 1.0135 0.1729 0.6445 1.1803 0.9606 0.6740 1.0000 0.3063 0.6031 0.1031 0.1031 0.2846 1.0953 0.1031 0.4163 1.4706 5.2551 0.7996 1.4716 1.2866 0.9764 1.3664 1.4919 17.6276 15.1330 4.5739 1.7617 0.2978 0.5567 0.1031 0.6712 3.5321 0.9461 3-hydroxystearate 0.8010 0.8997 1.4991 1.1820 0.8941 1.5099 0.9583 1.0878 1.1682 1.1124 0.6794 0.3843 0.6008 1.1421 1.0577 0.8994 0.8276 1.0368 1.4999 0.8120 0.5505 1.3376 1.0503 0.3843 1.1203 0.9100 0.8760 0.8184 1.6579 1.0000 0.5088 0.5634 1.0731 1.0410 1.2124 0.7801 1.0992 0.8569 1.0311 0.8919 0.9291 0.7135 0.8398 1.1477 2.1130 1.3414 0.9076 0.5707 1.8050 0.9922 0.6235 0.9463 1.0897 0.9117 1.0196 1.0078 0.4305 0.6521 1.3264 0.7605 0.7835 0.8158 1.0497 1.5592 1.6031 1.2298 1.8974 3.1028 1.3709 0.7390 3-indoxyl sulfate 1.8619 1.1678 0.7800 1.0231 0.3017 0.3197 0.6815 0.4447 0.2899 0.1044 1.6385 0.6769 0.9820 0.4837 1.6639 1.2472 2.1144 0.4156 1.3139 1.1105 1.0324 1.1774 1.0180 0.4039 2.0679 1.4964 1.7649 0.9153 0.7549 0.8399 1.6695 1.2496 0.8125 0.8535 0.9003 1.4472 1.0166 0.5940 0.6282 1.8262 1.5622 1.0322 2.3900 1.3243 1.4789 1.3149 1.0792 0.8841 1.5334 0.8233 1.5487 0.6941 2.7922 1.5817 0.8272 1.0969 0.9834 0.3550 0.8830 0.7508 1.6459 0.9550 0.8120 0.9614 0.9169 0.6276 1.8341 1.0201 0.3708 0.4385 3-methoxycatechol sulfate (1) 0.9081 4.1108 0.3550 0.3397 0.9236 2.1941 1.3141 0.1216 1.1700 1.7836 0.6097 0.5379 3.4514 0.2980 0.8479 2.2931 1.2877 1.0764 11.6563 9.8264 0.7016 4.0064 0.3046 0.3281 0.1430 2.5475 0.7224 5.7195 0.1598 0.4783 1.5576 0.2419 1.2504 1.4020 0.5260 3.0524 0.2031 0.6472 0.6432 3.5455 12.4787 1.2383 2.1130 1.2250 0.7299 0.7031 0.4272 7.7122 1.9612 3.1932 3.4697 1.0782 8.1984 0.1655 1.4234 0.8360 0.0692 2.1979 0.3617 7.2225 0.4122 0.7063 0.2754 2.5792 0.3687 0.2554 3.1924 0.9218 0.2757 4.3503 3-methoxytyrosine 0.9933 1.5488 0.7699 0.8750 1.1977 1.4216 0.8613 1.0214 0.9507 1.5093 0.9085 1.0562 0.9371 0.9345 0.7094 0.7618 0.7745 0.7505 0.7975 0.9370 1.0569 0.9043 1.1605 1.0067 1.1053 0.9200 1.0628 1.1825 1.2372 1.1295 1.2400 1.3872 1.2103 1.1266 0.9895 0.9484 0.8489 0.8645 0.8734 0.8398 0.8699 0.7543 1.0022 0.9978 0.7153 0.8592 0.6891 0.7317 0.5521 0.6736 1.1084 1.2585 1.3156 1.4392 1.2757 1.4478 1.0073 1.2064 1.6188 1.2417 1.1523 1.1518 1.4779 1.8857 0.7859 0.8296 0.9057 0.7665 1.6014 1.4848 3-methyl catechol sulfate (1) 0.7240 0.5110 0.1829 0.3743 1.3449 0.4034 0.3183 3.7485 0.1829 0.1829 1.5404 3.3237 28.9887 0.1829 3.0371 0.4929 2.4264 0.4191 0.4977 0.9776 3.9638 1.6679 6.2289 0.7137 1.8853 0.9355 0.4004 2.0803 0.7720 0.7630 1.7587 0.4845 4.0748 1.0224 5.4608 0.9454 3.3228 0.3996 2.7785 0.7835 4.9795 0.6628 14.0592 2.7977 3.7689 0.6527 2.8360 0.1829 3.0989 0.9576 2.7762 1.0763 1.0913 0.9161 2.0653 1.0424 1.0669 0.3877 0.2939 0.5516 1.4805 0.5263 0.5060 0.3660 0.9016 0.8123 7.6526 0.3654 1.8387 0.2424 3-methyl-2-oxobutyrate 1.2357 1.1427 1.1840 1.1141 0.7092 1.1197 1.1133 1.1896 1.3325 1.1111 0.9333 0.9798 0.7607 0.7395 0.9715 0.7800 1.0838 0.9297 1.1484 0.9885 0.9761 1.1260 1.0217 0.9976 1.1048 0.8679 1.0855 0.8322 0.9406 1.0024 1.0244 0.7666 0.8700 0.7581 0.8403 1.6499 1.0679 0.8488 1.0130 1.3089 1.0550 0.8064 1.3019 1.1353 0.8451 1.2834 0.8302 0.7805 1.6011 0.8647 0.7434 0.7322 0.9369 0.8048 0.8104 0.7986 0.9275 0.9081 1.0190 0.9870 1.0763 1.1822 0.8753 1.0194 1.5067 1.0462 1.2692 0.9259 1.0896 1.1682 3-methyl-2-oxovalerate 1.1519 1.0739 0.9785 1.1535 0.7413 0.9190 1.3814 1.2328 1.0990 0.9171 1.0051 1.1142 0.6157 0.6664 0.9433 0.8512 0.9459 0.9957 0.9894 1.0043 1.0441 1.2349 0.9042 1.0250 1.1882 1.0557 1.1421 0.8353 0.9750 1.0704 0.9120 0.8715 0.9463 0.8542 1.0221 1.6518 1.1538 0.8857 0.8649 1.2614 1.0717 0.9719 1.3152 1.2705 0.8441 0.9679 0.8604 0.9675 1.3699 0.8620 0.8004 0.7594 0.9317 0.8175 0.7386 0.8276 0.9287 0.8509 1.0533 1.0281 1.1324 1.4151 0.8510 1.0925 1.4903 1.2349 1.3820 1.2990 1.1087 1.0854 3-methylglutaconate 1.1695 0.7777 0.6556 0.7914 3.1437 4.2461 0.6778 0.5652 1.8417 2.3168 0.9764 0.8306 3.3458 3.8572 1.1201 0.8620 2.6670 2.1838 1.1924 1.3674 0.8088 1.0236 1.1421 0.9394 0.7464 0.7844 0.8345 0.5300 0.7989 0.9192 1.4466 1.1320 1.7118 1.8229 0.5851 0.7446 1.8158 1.4454 1.2817 1.5310 1.3815 1.5527 1.0263 1.0926 3.0362 2.2896 1.6370 1.6241 1.0232 0.7217 0.9768 0.8619 1.4052 0.8301 0.8009 0.8836 0.8053 0.5820 0.6112 0.6966 0.8135 0.8572 0.7174 0.9024 1.0318 0.9164 1.3736 1.2012 0.7932 0.7109 3-methylglutarylcarnitine (2) 1.4546 1.1448 0.7934 0.6496 5.2280 4.6054 0.2485 0.2485 2.1326 1.7063 0.4127 0.5342 5.2752 7.8889 1.4360 0.6715 4.5118 2.9991 1.4678 1.6312 0.8593 0.5313 1.4738 0.6569 0.4156 0.3172 0.2485 0.3826 0.7609 0.7331 1.6686 1.3910 0.9893 1.0107 0.6162 0.3648 3.8334 3.3439 0.9088 0.7863 1.0124 1.0554 1.4035 1.2360 5.0889 1.9849 1.4830 1.7449 1.0261 1.7129 1.0706 0.8395 0.9876 0.4094 0.9861 0.8399 0.9339 0.7846 0.2485 0.3470 0.6974 0.2485 0.7383 0.7776 1.2632 1.7265 0.6983 0.4442 1.1611 0.6823 3-methylhistidine 3.8819 0.4329 7.2809 0.2557 0.2221 0.2999 14.3483 0.4286 5.4883 0.2215 29.0946 0.4187 1.4248 0.2571 6.5931 0.3349 18.0381 0.5752 16.3437 0.5670 19.1237 0.4114 12.2061 0.5310 1.7598 0.1691 14.8228 0.5298 5.8350 5.5070 19.9145 0.3460 35.3269 0.4632 3.0484 0.5554 3.4901 0.2547 1.5577 0.2662 0.2333 0.2304 2.0392 0.2790 3.1903 0.2940 5.0788 0.3064 10.7653 0.3146 4.3475 0.2799 27.0072 5.4893 12.1211 0.4423 15.7657 0.3411 9.0468 0.3358 3.1361 0.2245 1.9882 0.3790 4.6479 0.2399 2.5400 0.1995 4.9159 0.3144 3-methylxanthine 2.8161 0.0412 0.5247 0.0412 6.0795 0.0412 0.0412 0.0412 0.3747 0.0412 1.2069 0.4873 0.8974 0.0412 2.0876 0.0412 0.7911 0.0412 0.7800 0.0412 1.5536 1.5617 7.9499 0.0412 1.3611 0.1925 0.2714 0.0412 0.0412 0.1862 1.2515 0.0412 0.1836 0.0412 1.1026 0.0412 4.2905 0.1319 0.6998 0.0412 1.2553 0.0412 2.1580 0.9406 9.9132 0.0412 3.9996 0.0412 9.5262 0.7985 1.0594 0.5515 0.5379 0.1044 2.3213 0.0412 0.7925 0.0412 0.0801 0.0412 1.2586 0.2540 1.4601 0.0412 0.5717 3.1566 0.6461 1.4153 1.5800 0.0412 3-phenylpropionate (hydrocinnamate) 0.7274 0.8099 0.0784 0.0453 1.3761 0.7808 0.9735 0.5723 0.0453 0.0458 1.2263 0.7864 0.8447 1.0000 1.6102 2.0237 1.0935 0.1218 1.3547 1.1078 0.1649 0.3749 1.8685 2.0238 2.0624 1.7140 0.5493 0.8120 0.3058 1.1160 1.0236 1.1097 0.4330 1.3315 1.4612 1.0914 1.5740 1.0649 2.8055 2.6157 2.8238 1.3774 3.4144 1.7174 0.8285 0.3182 0.7730 1.0811 1.4633 1.2438 0.9351 0.8391 0.8719 0.8979 0.0729 0.1802 0.5685 0.9332 0.6293 1.6739 2.6413 1.8903 1.7357 1.2594 1.4173 0.9304 0.6970 0.3581 0.0505 0.2608 3-ureidopropionate 0.4263 0.7380 1.2114 1.4415 1.4009 1.0173 0.6657 0.5031 0.5446 0.8064 1.2779 0.8980 0.9827 1.0731 1.3460 1.7734 0.5652 0.5335 1.8008 2.0331 0.8165 1.9685 1.4757 2.3921 0.6336 0.6861 1.1861 0.9393 0.3995 1.2346 0.7976 1.0331 1.3095 0.9105 0.8243 1.5226 1.0314 0.5671 1.6904 1.5906 0.5427 0.9956 0.8058 1.2211 1.6338 0.7394 0.5761 0.4151 2.3146 1.0348 0.9729 1.0452 1.9562 0.7746 1.6956 1.6127 0.7329 0.5555 0.4180 1.2735 1.0044 0.8672 1.4213 1.8041 0.3995 0.3995 0.9864 1.8042 0.9926 0.8569 4-acetamidobutanoate 1.2028 1.2351 0.5865 1.2299 1.2397 1.7119 1.0831 0.7026 0.8430 0.8202 1.0298 1.0052 0.8077 0.7373 0.8826 0.5686 0.8341 1.6649 1.6611 1.7782 0.8955 0.9259 1.7906 1.4566 0.6882 0.6153 0.9948 1.2705 1.3770 1.6188 0.8339 0.9620 0.8486 0.7527 1.3729 1.3429 1.1858 0.9713 1.3114 1.3124 0.9727 0.9473 0.9288 0.9193 1.1311 1.1053 1.1743 1.0486 0.7713 0.7791 0.9378 1.1024 1.0321 1.0273 1.0378 0.9597 0.6174 0.7118 0.6150 0.5227 0.7114 0.6990 0.7659 0.7745 1.0557 1.1441 1.1581 1.1931 1.1414 1.0748 4-acetamidophenol 0.2256 0.2256 0.2256 0.2256 0.2256 32.4807 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.4346 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 1.1960 0.2256 0.2256 0.2256 0.8040 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 3.2525 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 1.0000 1.4493 0.2520 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 0.2256 4-acetamidophenylglucuronide 0.6360 0.6360 0.6360 0.6360 0.6360 32.4178 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 1.1589 0.6360 0.6360 0.6360 0.8411 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 4.6937 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 1.0000 0.8345 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 0.6360 4-acetaminophen sulfate 0.2025 0.2025 0.2025 0.2025 0.2025 381.9675 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 1.6661 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 15.8368 0.2025 0.2025 0.2025 10.6686 0.2025 0.2025 0.2025 0.2798 0.3174 0.2025 0.3339 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 0.8723 0.9383 0.2025 0.4803 0.7339 41.0950 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 1.0980 1.0000 1.3675 15.4164 14.0341 1.4812 0.4256 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 0.6787 0.2025 0.2025 4-acetylphenyl sulfate 0.1850 3.6480 0.1850 0.2376 3.4252 4.9459 0.3039 0.1850 0.1850 0.1850 0.3672 0.8039 0.3329 1.9512 1.6292 1.8624 0.3527 0.3840 0.4023 6.3565 0.6897 0.2774 2.1249 1.0000 0.1850 7.7312 0.1850 2.8150 0.6449 3.2167 0.1850 3.0524 0.7406 2.1617 0.4858 8.4168 0.5911 1.0847 2.4547 13.7333 0.9153 0.6863 0.8604 5.7063 0.4157 0.7990 7.6220 9.3266 0.3807 1.9682 4.8265 4.8850 1.3900 0.4141 1.9884 2.6343 0.3902 1.7861 0.9034 7.3690 0.5949 0.6758 0.5641 7.7753 0.3262 0.2765 3.4244 3.1592 0.4761 0.4909 4-allylphenol sulfate 1.7702 0.3000 1.0846 0.3185 1.5971 0.7153 18.9952 1.3696 1.4820 0.4694 5.4490 0.6463 0.6681 0.4716 5.4386 0.4747 1.6344 0.9537 1.1567 0.7530 4.0984 4.7300 0.3217 0.6537 0.9357 0.4722 1.6003 0.6149 1.5724 1.0463 0.4275 2.1041 0.2708 0.6335 5.9931 1.5701 9.5089 1.0623 1.8119 1.5513 0.8503 0.5375 2.3556 1.3584 1.4359 0.8497 2.7178 0.4456 0.0769 0.2438 4.4039 0.7894 1.9832 0.8135 1.0738 0.6671 2.4098 0.6590 1.8263 0.5909 0.3619 0.6409 16.3510 0.9790 1.0210 0.2350 6.4345 14.1750 0.5570 0.3026 4-ethylcatechol sulfate 0.4010 5.7149 0.0684 0.4444 1.5667 1.7350 0.5533 0.4188 0.0684 0.0684 1.6542 1.7070 3.6052 1.1198 3.3799 2.7389 0.2589 0.1046 0.8802 2.7212 0.2931 0.3591 0.8155 0.8298 4.8943 6.6439 0.4732 2.0244 0.3544 1.5912 0.4818 2.8165 0.8613 1.5529 0.7751 5.2153 1.0309 0.8667 1.3681 3.6092 3.0847 1.6391 0.9250 4.1355 1.0457 0.7317 1.0609 2.5371 0.9927 1.5980 0.9674 0.1719 0.9165 0.3159 1.8206 5.6400 0.4037 1.5942 0.2527 2.1435 1.7062 0.6986 0.7377 3.1794 1.0073 0.6857 0.4759 0.3235 0.2843 0.3265 4-ethylphenyl sulfate 0.1849 32.6338 0.0208 0.4451 19.8479 38.3678 0.2043 0.5583 0.0734 0.0429 3.3474 7.8275 0.2558 26.5950 14.9415 11.1376 0.1586 1.0531 0.6831 50.0781 0.2576 0.3916 0.2055 11.3395 0.5892 66.3869 0.1788 28.8904 6.7101 25.4090 0.1775 23.9733 0.9469 13.0962 0.1434 47.8302 0.0447 0.4703 7.3256 39.2015 1.7248 0.7882 0.2719 21.9231 0.3196 1.9249 5.5703 12.9406 0.1802 8.1152 6.7576 1.2118 3.7661 0.4444 3.7246 19.3405 0.6917 9.7519 5.1984 24.6402 0.1281 0.3481 0.3675 24.6490 0.3876 0.4379 0.1207 0.1261 0.0436 0.0351 4-guanidinobutanoate 1.0801 0.5420 0.2937 0.8817 2.4907 1.5392 1.3092 0.3832 0.4208 0.8566 1.3944 1.0358 1.0118 0.2937 0.9671 1.0975 0.9882 0.7551 1.1003 1.5245 0.9077 0.8582 0.7679 1.0890 0.6552 0.4857 1.1550 1.1545 0.7153 0.8391 1.0671 1.5039 1.1211 0.9137 0.8334 1.7229 1.4507 1.0512 1.3488 1.4757 1.3029 0.8581 1.0004 0.9996 1.0927 0.9107 0.7808 0.7176 0.2937 0.7917 0.9387 0.9655 1.2295 1.3093 1.5888 1.8313 0.7168 0.9035 0.9701 1.2050 0.8222 0.5922 0.7927 1.2549 0.9051 0.6278 1.1217 1.5177 1.6187 1.5430 4-hydroxy-2-oxoglutaric acid 0.4783 0.5833 0.9171 0.8755 1.8981 0.8872 1.1175 2.3486 0.8496 1.1941 1.1476 0.8137 1.6063 1.1194 0.7469 0.8338 0.9132 0.8473 1.2587 0.8321 1.2050 0.7759 1.3435 1.1616 0.8783 1.2405 1.0857 0.7384 1.5463 1.8914 1.2224 0.7549 1.0829 0.2602 0.7412 2.2394 2.9522 1.0589 1.6515 1.4280 0.5423 0.4440 0.9363 0.9090 0.3957 0.7161 1.2981 1.5637 0.3120 0.7548 0.7802 1.6037 0.7683 1.2767 1.0743 0.4787 0.9411 1.1430 0.7163 0.6379 1.4273 1.3372 0.8905 1.0608 1.8928 1.4407 1.6163 0.7318 0.8852 1.3450 4-hydroxychlorothalonil 0.7562 0.8664 0.9224 0.7380 0.9644 1.2911 1.1690 0.9300 0.8783 1.0344 0.8039 1.0781 1.2743 1.2902 1.0862 1.0587 1.1258 1.1112 1.3868 1.3698 0.7418 0.7423 0.7971 0.7453 0.8533 0.9913 1.5040 1.4427 0.9737 0.9350 1.2111 1.0087 0.7610 0.9120 1.5821 1.5264 0.8630 0.8502 0.9919 0.9299 0.8250 0.9527 1.1903 1.3263 1.0481 0.9617 1.4272 1.3002 0.4417 0.4252 1.1154 1.1994 1.1310 1.0405 1.2158 1.3075 1.1414 1.1390 0.9820 0.9914 0.8935 0.9534 1.0081 1.0944 0.8561 0.7963 0.7218 0.8483 1.3776 1.3941 4-hydroxycoumarin 0.3340 1.0653 0.1676 0.1676 1.7779 0.9523 0.7348 0.1676 1.0735 0.1676 1.5652 1.0477 1.8740 0.4866 1.5795 0.1676 0.1676 0.1676 1.7186 0.6031 0.6192 0.1676 1.7679 0.4586 0.5890 0.4360 0.1676 0.1676 1.2811 1.4767 0.1676 0.1676 1.3100 0.5773 0.6120 0.5556 0.8345 0.5481 3.6470 2.2451 0.8450 0.1676 4.6600 10.8638 0.5557 1.2209 0.7159 0.3645 1.1434 7.6218 0.8319 0.3196 1.4315 1.0434 0.1676 0.1676 1.4144 1.5002 0.1676 0.1676 0.8396 0.3848 2.7184 1.2810 1.0000 0.9796 0.1676 0.3862 0.1676 0.1676 4-hydroxyglutamate 0.8021 0.6621 0.9874 1.0584 0.3352 1.2461 0.3352 0.3352 1.2746 0.7124 0.3352 0.8473 1.4663 0.3352 0.7376 0.3352 1.3795 1.0385 0.7676 1.0126 0.8366 0.3352 1.9422 0.3352 0.3352 0.3352 1.8387 0.7257 0.3352 0.3352 0.3352 0.3352 0.8416 0.3352 1.0916 1.4891 0.3352 0.3352 0.3352 0.3352 0.3352 0.3352 0.5121 0.3352 0.3352 1.0000 1.9331 0.3352 0.3352 0.3352 0.3352 0.7491 2.4858 0.3352 1.4369 0.3352 0.3352 0.3352 1.0737 0.3352 0.3352 0.3352 0.9043 0.3352 0.3352 0.3352 0.3352 0.3352 0.3352 0.3828 4-hydroxyhippurate 0.7071 0.9745 0.5048 2.0441 1.3248 0.5181 1.1889 0.4512 0.5334 1.6998 0.7836 0.9893 1.6691 0.6392 0.8300 1.4465 1.0107 2.8443 1.2628 2.5124 3.0715 5.5173 0.6006 1.1485 0.3415 0.3097 2.7933 1.6799 0.5750 3.6596 0.7885 0.8801 1.2348 0.9018 0.9501 1.7299 1.6804 2.3319 1.9167 0.7967 1.0678 1.3889 0.9820 0.3543 1.0559 2.5336 0.6057 0.9753 0.3921 0.5587 0.7774 2.2228 1.2709 1.5804 2.9573 3.4198 0.4530 1.0162 0.3098 0.4593 1.7457 1.4652 0.8280 0.6368 0.9838 0.7470 0.2417 0.4128 2.7064 3.0466 4-hydroxyphenylacetate 0.3133 0.3133 1.0647 0.3133 0.7014 0.3133 0.3133 0.9833 0.3133 0.4338 1.5433 1.0389 0.8920 0.7217 1.2346 1.0167 1.1000 0.3133 1.6790 0.8569 0.4940 1.2187 1.4761 1.1124 0.3133 0.3133 1.9502 1.1131 0.3133 1.8776 0.6827 0.5122 0.7165 0.8979 0.5875 0.7971 1.0426 1.0000 3.2337 1.0713 1.1581 0.7631 3.1570 0.5766 1.1541 2.1063 0.8903 0.6654 0.7432 0.6576 0.6908 0.6702 2.8222 1.1088 1.4027 1.4895 0.6729 0.3856 0.3133 0.3133 1.3997 0.5406 0.7095 0.3133 0.7687 0.9039 1.5093 1.0377 1.3408 0.3133 4-hydroxyphenylpyruvate 1.0233 1.0235 0.6759 0.8034 1.6277 1.8184 1.6948 0.6014 0.9204 0.9522 0.7113 1.3058 1.4728 0.7857 1.5880 0.9916 0.9640 0.9626 0.7569 1.0168 0.8916 1.0660 0.9784 0.9589 1.8358 0.7357 1.5830 5.0954 1.0514 0.9075 1.1121 0.8918 1.0084 0.7130 1.1705 1.7224 0.5284 0.8971 0.6563 1.1615 2.6233 0.9441 2.0262 0.8650 0.3881 1.2966 0.7554 1.2522 1.4114 1.4729 2.1029 1.4959 0.5303 0.9676 1.9831 1.9241 1.3467 0.8804 0.6498 0.4259 1.3957 1.5925 1.2748 0.9483 1.7714 0.8617 1.0324 0.5390 0.4142 0.3907 4-imidazoleacetate 0.7793 1.0651 1.0171 0.4133 1.1199 1.0815 1.0769 0.7802 0.8164 0.7646 0.7089 0.6462 1.6433 1.5260 1.1675 1.0231 0.9869 0.9906 0.8928 0.4133 0.9417 0.6768 1.0654 1.5674 0.6760 0.4133 1.4014 0.9122 0.4133 0.9754 0.8853 0.4133 1.2396 1.0649 1.0430 1.0000 1.0979 1.5214 0.4133 1.1351 1.3267 0.4133 0.4133 0.4133 0.4133 0.4133 0.4133 0.4133 0.4133 0.8636 0.4133 0.4133 0.6987 0.8381 0.4133 0.8357 0.4133 0.4133 0.7090 0.6548 0.4133 0.4133 0.4133 0.4133 0.7722 1.2075 1.0000 1.0059 1.6461 1.1061 4-methoxyphenol sulfate 0.3640 0.6265 0.1452 0.6140 2.5956 0.8520 0.3953 0.4597 0.5089 0.1452 0.5348 0.5046 10.6902 0.1452 2.1312 0.7951 0.7435 0.5210 3.3025 1.5494 2.0073 0.8930 1.2414 0.7310 1.0000 1.1769 0.5985 1.0997 0.4304 1.0942 1.1570 2.1849 1.9640 1.0295 2.9720 1.1605 0.1452 0.6029 6.3892 1.3797 5.5171 0.8601 1.3352 1.2619 2.7124 0.9580 1.4761 0.5793 0.1452 5.2898 1.2133 1.1253 0.6430 1.0403 2.0856 1.1096 0.3337 0.7281 0.1452 0.9597 0.2673 0.6753 1.7642 1.0643 0.5005 0.5270 0.3767 0.5012 1.1943 0.7511 4-methyl-2-oxopentanoate 1.2919 1.3156 0.8711 1.1851 0.7158 0.8864 1.2093 1.1017 1.1482 0.8637 1.0831 1.1392 0.6156 0.8307 0.9675 0.9277 1.0215 1.0548 1.0313 1.0432 0.8189 1.1581 0.9509 1.0392 1.0736 0.9785 1.1218 0.8678 0.8526 1.0971 0.9249 0.8511 0.7967 0.8744 0.9323 1.7714 1.1185 0.9051 0.9263 1.3050 1.0896 0.8691 1.2272 1.2806 0.8584 1.0288 0.8667 0.9675 1.3305 0.9733 0.8110 0.7583 0.9698 0.7639 0.6379 0.8035 0.9251 0.8608 1.0541 1.1036 1.0191 1.2362 0.7921 1.1588 1.4585 1.2664 1.4197 0.9809 1.0681 1.0516 4-methylcatechol sulfate 2.0247 1.5443 0.4555 0.7320 0.8962 0.3643 2.3184 0.2465 1.1668 1.0149 1.6450 1.0847 1.5131 0.1844 2.7042 1.2093 8.7082 1.1625 0.9851 0.6242 0.4928 0.8959 1.6529 0.3943 0.7303 0.8659 0.4995 0.6406 0.8769 0.9446 10.9116 1.8918 1.5951 0.8209 11.6277 1.1687 1.2594 0.5331 1.3818 0.5878 3.6673 2.3410 0.5184 0.7538 3.9378 0.9032 6.7413 0.4948 1.5847 0.7285 3.9987 0.7002 1.3669 0.6156 1.8545 1.1060 1.0566 0.2920 0.4790 0.5488 3.1562 0.9434 1.3128 0.7848 1.1492 1.1769 0.5909 0.5261 1.8975 0.5405 4-vinylphenol sulfate 0.0965 1.3454 0.0618 1.9847 1.2453 2.3406 0.1246 1.1368 0.0645 0.2918 0.6840 0.4666 0.7302 0.5509 0.5128 1.0253 0.1888 0.9747 3.9649 2.9741 0.5535 1.7124 4.5730 2.3939 0.7262 1.3818 1.3354 1.1010 0.2628 1.3245 0.1903 1.1207 1.4058 0.9681 0.6904 2.2944 0.7798 0.9729 6.6710 6.8020 1.5711 1.6009 1.8480 2.1812 1.0271 2.1617 1.5679 0.4177 0.1560 1.7544 0.2916 1.0711 0.7843 1.2611 0.3092 4.2360 0.0940 0.7276 0.1559 2.2277 0.5022 0.8360 0.7974 1.5588 0.5385 0.3957 0.4117 2.2455 1.7744 0.6595 5-(galactosylhydroxy)-L-lysine 1.5090 0.5054 1.1131 1.0272 1.9356 0.5054 0.5054 0.5374 0.5054 0.5054 1.2905 0.8286 0.8872 1.1346 1.0884 1.0000 0.9157 0.8332 0.7564 1.3817 0.7385 0.5090 2.2185 1.7181 0.8831 0.5054 0.5054 0.5054 0.5054 0.9752 0.9654 0.5162 1.2039 0.5054 1.8021 1.8012 0.5054 0.5054 0.7952 1.1947 0.7888 1.2438 1.1045 1.1734 1.0937 0.8280 0.7999 0.5084 1.0000 1.1681 0.9512 0.9096 1.8681 0.5054 1.7305 1.8463 0.9740 0.5054 0.5054 0.9701 0.9654 1.3978 0.5665 1.6069 0.9303 1.0483 0.8930 0.5054 0.5054 1.1118 5,6-dihydrothymine 0.6667 1.0225 0.9250 0.8009 0.7700 1.1672 0.7971 0.9905 0.8309 0.8908 0.8053 1.1832 1.1196 0.5997 0.9212 0.6897 1.3025 1.0095 1.2669 1.4589 0.8163 0.9363 1.3003 1.1959 0.7419 0.5653 1.1246 1.4415 1.5113 1.5648 0.9389 0.8154 1.0641 1.1171 1.4681 1.0647 1.1982 0.8385 0.8308 0.8490 0.8084 1.0140 0.8737 1.2358 1.2200 0.9967 1.1097 1.0390 1.2885 0.8236 0.8918 1.0117 0.8229 0.9945 0.8626 1.0135 1.1064 1.0010 0.9990 1.0626 0.9648 0.9673 1.0751 1.1778 0.8908 0.8731 1.1052 1.1506 1.1511 0.7822 5,6-dihydrouracil 1.0409 1.1970 0.8787 0.7986 1.0114 1.0660 0.4697 0.4697 0.9528 0.9710 0.8072 1.0920 0.4697 0.8594 1.1009 0.9181 0.8148 0.4697 1.3975 1.1435 0.7296 1.1518 1.4266 1.3544 0.9628 0.9475 1.3154 1.5125 0.9886 0.8053 1.3323 0.9629 0.9464 1.2871 0.4697 1.5916 1.1330 0.5277 1.2999 1.2313 0.6951 1.0483 0.8305 0.9867 1.2110 1.1542 0.6799 0.8225 1.0000 1.0552 1.5499 0.7742 0.8952 1.1137 0.7762 1.3834 0.7398 1.3217 0.6558 1.1919 0.7720 1.0049 1.8331 0.4697 0.7178 0.7605 0.8920 1.0861 1.2200 0.9990 5,6-dihydrouridine 0.8903 1.1748 0.8115 0.8749 1.0233 0.9658 0.6436 0.6753 0.8308 1.1795 0.9106 1.0421 1.0063 1.0536 0.8818 0.8525 0.9937 1.0372 1.1150 1.1982 1.0902 1.2870 1.4351 1.4673 0.6567 0.7160 1.0066 1.0654 0.7355 1.3511 0.9319 0.9533 0.7141 0.8045 1.1159 1.2565 0.9035 0.8917 1.1183 1.2589 0.9939 0.9923 1.3130 1.3362 1.0083 1.0127 0.8903 0.9572 0.8870 1.0896 0.7083 0.7334 1.2345 1.1551 1.0091 1.1793 0.5954 0.6278 0.5827 0.6877 0.6482 0.6370 0.9356 1.0864 1.1311 1.0430 0.9582 1.0061 1.2319 1.1015 5-acetylamino-6-amino-3-methyluracil 2.0824 0.0796 0.2151 0.0842 2.0036 0.0239 0.4950 0.0239 0.0239 0.0239 2.0194 2.2313 1.3820 0.0239 2.6063 0.0239 1.2052 0.0239 0.0839 0.0239 0.5862 0.2134 4.6656 0.0239 2.6966 0.6518 1.3249 0.0239 0.0239 0.0353 0.7948 0.0239 0.0622 0.0239 2.4902 0.0239 1.0925 0.1319 0.0524 0.0239 3.9855 0.0239 2.5844 2.2776 0.9925 0.0239 2.3598 0.0239 2.7584 0.3543 4.9877 2.5374 1.2202 0.0239 1.0075 0.0239 0.3107 0.0239 0.1807 0.0239 0.0964 0.0239 0.2122 0.0239 0.0317 0.1050 0.9452 1.6185 3.8012 0.0239 5-acetylamino-6-formylamino-3-methyluracil 0.9804 0.0473 0.3196 0.0473 1.9660 0.0473 1.0000 0.0473 0.0473 0.0473 1.2652 1.4826 0.6193 0.0473 2.9318 0.0473 0.8950 0.0473 0.0473 0.0473 0.3364 0.1492 2.3062 0.0473 1.1453 0.4735 1.5315 0.0473 0.0473 0.0473 0.4595 0.0473 0.0473 0.0473 2.5027 0.0473 0.4825 0.0473 0.0473 0.0473 7.8297 0.0473 1.6225 0.7519 0.6475 0.0473 3.6121 0.1247 1.5410 0.3335 8.9270 2.2982 1.0336 0.0473 0.8199 0.0473 0.0473 0.0473 0.0473 0.0473 0.0473 0.0473 0.3997 0.0473 0.0473 0.0473 0.9664 1.0808 2.8265 0.0473 5alpha-androstan-3alpha,17alpha-diol monosulfate 0.5874 0.7275 1.1723 0.9614 0.3074 0.4892 0.3074 0.3074 0.3074 0.3074 5.6709 5.6965 0.7312 0.3074 4.0302 4.0355 1.0136 0.9352 2.6119 1.8117 3.6451 4.6173 1.0000 0.3074 1.0786 0.5363 0.9570 0.9841 1.0923 0.8385 0.3074 0.3074 0.3074 0.5674 0.8388 1.0101 0.7912 0.7052 1.8098 2.2072 2.9636 3.9721 3.0458 3.4155 1.3348 1.6969 0.7223 0.6184 0.8658 0.5858 0.5234 0.7137 1.2229 1.0730 1.6830 1.3852 0.8592 0.5292 1.7672 0.9866 0.7226 0.7975 1.1823 1.2560 0.4416 0.3740 1.0777 0.8291 1.0134 0.8479 5alpha-androstan-3alpha,17beta-diol disulfate 0.3069 0.6697 1.6198 1.1923 0.3069 0.3203 1.5580 1.5567 0.3069 0.3069 4.0001 6.5659 1.3390 1.3415 1.9009 1.5263 0.8117 0.6339 0.8260 0.8168 0.8875 1.0421 0.3069 0.3069 0.4394 0.3069 0.4187 0.5897 1.5406 0.9567 0.3069 0.3069 0.3069 0.3069 1.0000 0.7587 1.8647 1.4081 0.9293 1.0469 1.0853 0.8986 1.2752 1.3317 0.8184 1.1223 0.5715 0.4446 0.6171 0.5792 0.3844 0.3069 0.5627 0.4775 1.6372 1.7185 0.6871 0.4522 1.4016 0.7057 0.9556 0.8113 1.3364 1.5615 1.4753 1.0444 5.7215 3.6012 1.2792 0.6754 5alpha-androstan-3alpha,17beta-diol monosulfate (1) 0.9148 0.9770 1.1942 1.0270 0.3688 0.8540 0.2555 0.2974 0.2266 0.4841 5.4917 5.3343 0.3950 0.6889 2.5509 2.0447 1.0516 1.0278 1.4149 1.6121 2.8701 2.9528 0.3597 0.3003 0.7632 0.4218 1.3662 1.1158 1.4588 1.0230 0.4148 0.3137 0.3362 0.3296 1.2609 1.3083 0.7284 0.5595 1.1490 1.4748 2.2575 2.1217 2.0353 2.5685 1.6619 2.0342 0.3179 0.2446 0.5422 0.3494 0.6005 0.6980 0.9649 0.8241 1.4117 1.6637 1.0817 0.7335 1.4955 0.5253 1.0095 0.9030 1.4110 1.7021 0.4845 0.3214 1.4368 0.9905 1.0525 0.8307 5alpha-androstan-3beta,17alpha-diol disulfate 1.1241 1.1602 0.8344 0.7276 0.8270 0.6141 0.7491 0.7238 0.1407 0.1407 5.1161 10.6621 0.5487 0.6070 2.8184 1.8187 0.4156 0.5368 1.0375 0.9625 3.9757 4.9260 1.2219 1.1178 0.4823 0.1407 0.4165 0.5194 1.3029 0.9112 2.8994 1.9727 3.2493 3.7546 1.0690 0.7791 0.8907 0.6832 1.0274 0.9862 2.0603 2.5288 1.0384 1.4421 0.8575 1.1313 2.3492 2.8478 0.4606 0.3031 0.5316 0.5304 0.8108 0.7350 6.2324 4.5571 2.2571 1.4255 0.7867 0.3554 0.7409 0.8994 2.3793 2.5592 2.5190 2.0326 0.7689 0.8002 1.0138 0.7113 5alpha-androstan-3beta,17beta-diol disulfate 0.9980 1.0801 1.2894 1.1016 0.7391 0.7409 2.2703 1.7902 0.2241 0.3343 3.2651 4.7505 1.6899 1.4715 2.4129 1.6379 0.6398 0.7574 0.8620 0.7926 1.1907 1.1984 0.2884 0.2391 0.5733 0.4322 0.9053 1.0020 1.2975 1.3336 0.5015 0.3792 0.2621 0.2597 1.5014 1.3122 1.6255 1.0133 1.2969 1.2540 1.4634 1.3376 0.8842 1.2134 0.9718 1.1587 0.5123 0.4113 0.3615 0.4511 0.7280 0.7261 0.6114 0.5936 2.5170 1.9389 0.8678 0.7217 1.8095 0.8568 0.6963 0.6136 2.1044 2.1355 0.9867 0.8034 6.5529 6.1762 1.2065 1.1077 5alpha-androstan-3beta,17beta-diol monosulfate (2) 0.8463 1.0370 1.2110 1.0622 0.5100 0.8203 0.6399 0.3149 0.1779 0.2745 3.9129 3.9922 1.0693 0.7761 2.9091 1.7704 0.5915 0.7476 1.3208 0.8589 2.1251 2.0960 0.3697 0.1779 0.3919 0.1779 1.3897 1.0546 1.0472 1.0000 0.4208 0.2219 0.2904 0.2260 1.3953 1.3126 0.7402 0.4724 1.1734 1.2938 2.2013 2.0156 1.4880 2.0476 1.5541 1.5649 0.4290 0.3670 0.3368 0.1779 0.4883 0.5618 0.8897 0.8452 2.0563 1.6357 1.2218 0.7224 1.3879 0.4331 0.7688 0.6083 1.3297 1.5220 0.6348 0.3325 1.7033 1.5435 1.0000 0.1779 5alpha-pregnan-3beta,20alpha-diol disulfate 0.7768 0.9493 0.4372 0.4321 9.2498 1.6134 1.1278 0.9501 0.3296 0.2757 2.2693 9.5596 1.0263 0.9692 1.4927 1.4198 0.2063 0.3176 0.8479 4.2686 1.1862 6.1447 0.4588 0.4850 0.8693 6.6406 1.4137 0.6462 0.9737 7.8642 4.8149 6.4381 1.7868 0.7531 1.2235 0.8406 0.7623 0.6958 1.3815 1.7275 0.6215 2.0342 1.7125 6.0734 0.7752 0.4015 0.8746 1.0123 0.8360 0.6118 5.0148 0.7993 0.7241 0.9033 3.9194 1.5809 0.7576 0.6345 0.7381 5.2369 0.9877 4.2769 11.7292 3.4356 2.6344 2.3340 1.5452 1.5910 0.8275 0.5213 5alpha-pregnan-3beta,20alpha-diol monosulfate (2) 0.8940 0.9231 0.4438 0.4129 6.7676 1.1565 0.5568 0.4208 0.2420 0.3213 2.3263 7.4526 0.5916 0.6137 1.8517 1.8312 0.3048 0.3132 1.0319 4.9793 1.9617 13.5946 0.9050 0.8289 1.0803 8.7448 1.2540 0.6243 0.7271 5.5939 5.1353 6.4436 1.5690 0.6297 1.3072 0.9681 0.5761 0.4754 1.7665 1.5695 1.0067 4.3000 1.8754 8.5076 1.2599 0.6167 0.6831 0.7591 0.5941 0.4412 3.3998 0.5408 1.2667 1.5613 3.3286 0.9933 0.9475 0.8165 0.8026 6.1440 0.9170 4.2670 7.2222 1.7815 1.2175 1.1433 0.7014 0.6744 0.6576 0.6400 5alpha-pregnan-3beta,20beta-diol monosulfate (1) 1.0051 1.5106 0.7312 0.5278 4.7234 0.5944 0.4165 0.5434 0.8682 0.8014 6.2913 20.7256 0.4840 0.7311 2.0980 2.6270 0.4965 0.7356 0.9278 5.8264 2.3830 15.5551 0.5408 0.5825 1.6202 12.4611 1.0416 0.7029 1.2561 9.7683 6.0713 6.6572 0.9399 0.4330 1.1140 0.9949 0.7201 0.6205 1.4772 1.4497 0.5833 3.8977 1.5416 9.1652 0.6625 0.5189 0.3506 0.5614 0.9295 0.5256 1.7862 0.6515 0.6054 1.0835 1.6325 0.6837 0.9300 1.4783 0.9711 4.9918 0.8634 4.7855 5.8640 1.4246 1.0289 1.6254 1.0714 1.2258 0.9326 0.7298 5alpha-pregnan-diol disulfate 0.6576 0.9508 0.5650 0.5592 6.1115 0.4912 0.5819 0.9998 1.0627 0.8776 6.5130 35.1693 0.7108 1.0000 1.2197 1.4370 0.2828 0.4860 0.8687 5.7910 1.7140 9.6218 0.2828 0.2828 1.4736 14.2153 0.8181 0.4303 2.1126 16.1085 7.4804 8.5138 0.2828 0.2828 0.7878 0.7187 0.6688 0.6277 1.3859 1.5666 0.3236 1.7959 1.0048 5.6542 0.3695 0.4277 0.3958 0.5676 1.0511 0.9952 2.5486 0.5642 0.2828 0.5080 1.1027 0.6238 0.5022 0.7572 0.5804 5.8424 0.8675 5.7358 8.4009 1.9586 1.6879 2.0332 2.0339 1.4964 1.1041 0.6693 5-dodecenoate (12:1n7) 0.7785 1.6098 2.1801 1.4837 0.7257 2.5986 0.5235 0.8368 0.9912 2.2385 0.5583 2.2524 0.2840 0.7087 0.7158 0.7614 0.7147 1.1830 2.0504 1.0088 0.3563 1.1874 1.6304 1.2052 1.7409 1.3330 0.6047 1.2804 1.9593 0.6030 0.4190 0.2566 0.8376 0.7378 1.0741 1.1510 1.4458 1.8601 1.9141 0.9819 0.8161 0.5836 0.8420 1.6681 0.7278 3.0080 0.4772 0.4781 2.9392 0.8717 0.5480 1.1395 0.8654 1.1067 0.4175 0.8673 0.4734 0.8488 1.2277 0.4098 0.6902 0.7131 1.0702 1.5633 1.0181 1.7170 1.6462 4.4320 2.5102 2.2820 5-dodecenoylcarnitine (C12:1) 0.8302 3.0711 1.3433 2.3059 0.3634 1.4833 0.4947 0.8126 0.5400 0.8128 1.4014 2.3432 0.3896 0.8893 0.5524 0.7980 0.4028 0.9909 1.2402 1.0091 0.2281 1.4379 1.3965 1.1271 1.3032 1.2463 1.8347 1.6070 0.8877 0.3626 0.4294 0.3037 1.3858 1.2329 2.5794 0.7567 1.3680 2.2140 1.3459 1.3982 0.9167 1.3287 0.6430 1.4063 1.4393 2.4805 0.5270 0.7923 2.1418 0.5089 0.7299 1.0647 0.9921 0.7734 0.9109 1.0079 0.8961 0.7125 0.9418 0.7364 0.5398 0.6748 0.7515 1.2235 0.7537 1.6309 1.5939 2.5376 2.5538 1.7796 5-hydroxyhexanoate 0.8737 0.7945 0.7470 0.7260 1.3415 1.5289 0.8578 0.8051 0.3943 0.9126 1.3648 1.5959 1.1448 0.9591 1.0409 0.7510 0.9317 0.8130 1.2651 1.3873 1.1034 0.8403 1.6596 1.3192 0.9387 0.8734 1.1645 1.3339 0.5875 0.9253 1.0838 1.2781 1.2517 1.8538 1.1915 0.8833 0.6415 0.9230 0.4528 0.8848 1.2435 1.1329 1.3265 1.3534 1.2248 0.8184 1.0286 0.9215 1.1318 0.7242 1.0753 0.5601 2.2506 1.3190 1.0899 0.9444 0.9360 0.7638 0.5952 0.4460 0.9593 1.0830 1.0551 0.9714 1.4119 1.0634 1.1273 1.3723 0.6644 0.2341 5-hydroxyindole sulfate 1.0042 0.8870 0.4185 0.7172 0.5046 0.4178 0.6478 0.5959 0.3697 0.3697 1.1601 1.0471 0.3697 0.3697 1.1458 0.6855 1.4620 0.3697 2.6958 1.0000 0.3697 0.6811 0.9117 0.5236 1.5725 2.1176 1.9552 1.4274 1.7360 1.3442 2.2558 1.9024 0.7786 0.6053 0.9345 1.5367 0.3697 0.3697 0.3697 0.9459 0.3697 0.3697 1.0617 1.0286 0.3697 0.3697 0.3697 0.3697 0.3697 0.3697 0.8383 0.3697 2.0535 1.2071 0.3697 0.3697 0.3697 0.3697 0.3697 0.3697 0.3697 0.3697 0.5559 0.9714 0.3697 0.3697 0.3697 0.3697 0.3697 0.3697 5-hydroxyindoleacetate 0.6577 0.7728 0.3713 0.6220 1.4124 0.3713 0.9798 0.3713 0.8259 0.3713 0.3713 1.0717 1.6284 0.3713 1.3351 1.5750 0.9981 0.7144 1.3634 1.1622 0.3713 1.0767 0.8056 0.8852 1.0192 0.3713 1.0019 0.5170 0.3713 3.4215 1.1014 0.3713 0.3713 1.1388 0.8664 0.7171 1.6254 0.3713 0.4126 0.3713 0.3713 0.3713 0.3713 0.3713 0.3713 0.8480 1.0000 0.3713 0.3713 0.3713 0.3713 0.3713 1.1226 0.3713 0.3713 0.5635 0.3713 0.3713 0.3713 0.3713 0.3713 0.3713 1.2954 0.8601 1.2913 0.3713 0.3713 0.3713 0.3713 0.3713 5-hydroxylysine 1.0185 1.1304 1.2999 1.1652 2.3626 1.9923 0.8502 0.6010 0.3308 0.5822 1.1232 1.2034 1.5684 1.3661 0.5391 0.8611 0.8946 1.0349 0.7793 1.2185 1.2173 0.8849 1.5441 1.8513 0.6344 0.6244 0.9815 0.8531 0.6181 0.8546 0.7052 0.6074 1.0527 0.3593 1.0776 1.6900 0.7727 0.7501 0.6631 0.6519 0.9215 0.9621 1.4515 1.2903 1.1314 1.0391 1.1435 0.9897 1.1197 1.1414 1.0103 0.8360 1.0420 0.8366 0.9771 0.9613 0.7812 0.6712 0.7481 0.6794 1.1061 1.0592 0.9286 0.9158 1.2820 1.0848 1.2468 1.2072 1.9150 1.5189 5-methylthioadenosine (MTA) 0.9925 0.9356 0.6616 0.7486 1.0494 1.0075 0.8151 0.9173 0.5359 0.5517 1.0758 1.2028 1.1648 0.9118 1.0379 0.9540 1.2616 1.1938 1.0416 1.2094 0.9414 0.9216 1.4310 1.2357 0.8189 0.6932 1.1015 0.2204 0.8826 1.3515 1.0590 0.9182 1.0161 0.8890 1.2249 1.1869 1.1003 0.9798 0.8734 0.9563 0.9336 0.9740 0.8806 0.9963 0.9546 0.8373 1.0238 1.1247 1.0713 1.0217 1.0016 1.0229 1.1391 1.0157 1.0639 1.0145 1.1424 0.9984 0.8769 0.7508 0.8632 0.7419 0.9745 0.9684 1.0021 1.1061 1.2536 1.5203 1.0062 0.9545 5-methylthioribose 0.6153 0.8990 0.8827 1.3614 1.1546 1.2574 0.5588 0.9173 0.4266 0.9256 1.7312 1.3409 0.8901 1.0355 0.9086 0.7406 0.8896 0.7497 1.7511 1.4742 1.0264 1.3374 1.7233 1.8410 0.8818 0.9649 1.9211 0.4266 0.9003 1.5175 1.0000 1.1617 1.4216 0.5792 1.4055 0.9084 1.4509 0.7466 0.4266 1.0094 0.8358 0.8895 1.1445 1.3939 0.9233 0.8315 1.0444 0.4266 0.7412 0.4266 1.3433 0.9622 2.4528 1.9065 1.5649 0.4266 0.4266 1.2366 0.7971 1.4638 0.7255 1.0886 0.9906 1.9335 0.9290 0.4266 0.6366 0.6107 1.1361 0.7147 5-methyluridine (ribothymidine) 0.9685 1.0804 0.9714 0.9134 0.9016 1.0019 1.0517 0.8409 0.5243 0.9162 0.9446 0.9981 0.9811 0.8129 1.0868 0.8505 0.9642 1.0199 0.9588 1.0958 1.0827 1.1762 1.1979 1.0212 1.1535 1.0072 1.1306 1.0809 0.8747 1.0287 1.0853 0.9413 0.8421 0.8355 1.3647 1.2773 0.9088 0.8644 1.1515 1.2728 1.0022 1.0512 0.9661 1.0060 1.0039 0.8768 1.0027 0.9524 1.0547 0.9978 0.9549 0.9571 1.2054 1.0699 1.0768 0.9445 0.9321 0.8154 0.7916 0.8047 0.9868 0.9896 1.2047 1.2397 1.0371 1.0304 0.8662 0.7742 1.1982 1.0527 5-oxoproline 1.2333 1.4050 0.9481 0.9579 0.8954 1.0628 0.8795 0.8779 1.0150 1.0742 1.2098 1.0999 0.8381 0.8032 1.1500 1.2793 0.9268 0.9705 1.4902 1.5003 1.1082 1.0462 1.4319 1.5365 0.8542 0.6786 0.9712 0.7229 1.0226 1.1302 0.6758 0.6135 0.9504 1.0214 0.9850 0.8742 0.9907 0.9875 1.3115 1.2702 1.3550 0.9369 1.1846 0.9044 1.2987 1.2068 1.1574 0.8709 0.7689 1.1130 1.3218 1.0515 0.9536 0.6394 1.1160 1.0491 0.6877 0.6582 0.8520 1.1118 0.8590 0.7828 0.8434 1.0093 1.1352 0.8483 1.2701 1.1094 0.9627 0.9469 6-bromotryptophan 0.8975 0.6822 0.9088 1.1465 0.8797 1.0672 0.8713 1.0089 0.7706 0.7263 1.3035 1.7544 0.9911 1.1009 1.1107 1.3065 1.1059 1.0864 1.1305 1.1461 1.6501 1.5435 1.6123 1.5566 1.7159 1.3341 0.6927 0.6995 0.4611 0.6042 0.9071 0.8691 0.3571 0.8544 0.7472 0.8362 0.5364 0.4834 1.4336 1.7336 1.2532 1.9216 1.9094 1.9689 1.5767 1.1875 1.1660 1.0000 0.8299 1.2340 0.6669 0.7417 0.8174 0.7288 0.3571 0.6497 1.8046 1.5426 0.8967 0.8703 1.3684 0.9680 0.5432 0.9274 0.7849 0.8210 1.1340 1.1385 0.9562 1.2719 6-hydroxyindole sulfate 1.8446 1.1860 0.7396 1.0745 0.2762 0.3749 0.5532 0.4573 0.2647 0.1092 1.4731 0.6711 0.8725 0.3941 1.6232 1.1898 1.7590 0.3760 1.6366 1.2015 1.0037 1.4534 0.9759 0.3931 1.7063 1.4602 1.6199 0.9963 0.8051 0.8976 1.5706 1.2923 0.9064 0.8129 1.0289 1.5023 0.9874 0.6307 0.6432 1.6756 1.3147 1.0126 1.7613 1.3354 1.1505 1.0852 0.9871 0.8568 1.4968 0.7448 1.5148 0.7312 2.6696 1.6927 1.3646 1.3055 0.9192 0.3026 0.9186 0.7495 1.7840 1.0628 0.7288 1.0520 0.7268 0.5666 1.5673 0.8876 0.3101 0.3667 6-oxopiperidine-2-carboxylate 1.2188 1.1383 0.7341 0.5149 0.6761 1.1377 0.5818 0.3572 1.2044 0.9612 1.2820 0.7305 1.7762 1.0109 0.9891 0.3572 1.3273 0.3572 1.0766 0.8858 0.6803 0.8939 0.6205 0.6587 1.0462 0.9395 1.4985 1.2131 0.3809 1.2778 1.3237 0.8232 1.9028 1.0950 0.9832 1.1790 1.7136 0.9998 1.7709 1.6553 0.8384 0.9032 1.2799 1.3256 0.7065 0.6288 0.9906 1.5019 1.8950 0.9072 1.0039 1.1487 1.2199 0.9279 0.9403 1.0002 1.4254 0.8543 1.1617 0.7089 0.9774 0.8518 1.5346 1.1798 0.7533 0.8322 0.9088 0.8556 1.6308 1.1313 7-HOCA 0.9322 1.0242 1.0240 0.9834 0.8583 1.2520 1.2479 0.9594 0.5636 1.0242 1.1975 0.9266 0.7075 0.6305 0.9528 0.9468 1.1216 0.8401 1.3507 1.5030 0.8703 0.9802 1.0382 1.1787 0.8512 0.8083 1.0769 0.9452 1.0081 0.9919 1.2867 1.2671 0.8326 1.1741 1.4582 1.2385 0.8767 0.9146 1.3429 1.3628 0.8982 0.8302 0.6996 0.9232 1.5851 1.1986 0.7391 0.7258 0.8086 0.9960 0.8902 1.0040 1.1273 1.0579 0.8100 1.2730 1.0151 1.0226 1.1212 1.1513 1.0540 1.1211 0.7746 1.1442 0.8983 0.9270 0.8908 1.2180 0.8996 1.3444 7-methylguanine 0.9658 0.9951 1.0935 0.9137 1.3699 0.9058 0.8497 0.7564 0.7039 0.8975 0.9093 1.0396 1.6512 1.2149 1.0939 0.9349 1.1595 1.0361 1.1233 1.1055 1.1407 0.8855 1.4624 1.1311 1.0068 0.8266 1.0371 0.8414 0.9756 1.0049 0.9543 0.5914 0.9395 0.7096 1.1630 1.0107 1.0426 0.8708 1.0035 0.9348 1.0181 0.8899 1.1095 1.0516 1.1924 0.9831 0.9356 0.8637 0.9579 0.9712 1.0367 0.8935 1.2770 1.2888 1.1696 0.9035 0.9965 0.8204 0.9141 0.7860 0.9860 0.8856 0.7146 1.0254 1.2614 1.2507 1.1825 1.2594 1.0986 1.1598 7-methylxanthine 2.4254 0.0579 0.7467 0.0579 6.2238 0.0579 0.5635 0.0579 0.1792 0.0579 2.1885 0.8909 0.6927 0.0579 1.9278 0.0579 0.8344 0.0579 0.7137 0.0579 1.7518 1.5090 8.7206 0.0579 1.1091 0.2948 0.0579 0.0579 0.0579 0.3948 1.8496 0.0579 0.0579 0.0579 1.2651 0.1513 2.9265 0.0762 0.6199 0.0579 1.0000 0.0579 2.5916 1.0045 9.2704 0.0579 3.8940 0.0579 7.0407 0.3468 0.8087 0.4309 0.9929 0.1983 2.9930 0.0579 1.0289 0.0579 0.0579 0.0579 1.7585 0.3182 2.0551 0.0579 0.2796 1.5273 0.4539 1.2224 0.9675 0.0579 9,10-DiHOME 0.3153 2.0683 0.8843 0.5294 1.1166 2.8259 0.3153 0.3153 0.4236 0.9242 0.7225 0.7374 0.3153 0.3153 1.8464 1.9055 1.0356 0.5175 1.8202 1.2396 0.9702 1.1911 1.2849 1.0003 1.0521 0.3838 0.8358 1.6400 0.6075 0.4761 0.3153 0.3153 2.2447 0.6340 1.3504 0.9997 0.8412 0.8384 2.2872 1.6668 1.0198 0.9042 1.0401 1.0137 0.9024 1.4320 0.7632 0.9863 1.6521 0.6097 0.5179 0.9566 1.0843 1.5298 0.6814 0.9314 0.7886 1.0675 1.0285 0.7420 1.0178 0.6181 0.9033 0.9562 0.7549 1.1013 1.0486 2.0810 1.0266 1.3638 acesulfame 0.0935 0.0935 0.5151 7.9155 0.5190 0.0935 0.0935 0.0935 0.0935 0.0935 1.0000 0.0935 3.2622 0.0935 0.0935 0.0935 1.2130 0.8392 0.0935 0.4110 0.0935 32.2449 0.9467 1.5568 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 2.8711 0.0935 0.4721 0.0935 1.5622 0.0935 0.0935 1.0000 0.2805 0.5063 1.2839 0.0935 0.0935 0.3107 0.0935 0.7937 0.0935 1.3993 0.0935 1.3757 185.4627 0.0935 0.0935 acetylcarnitine (C2) 0.8214 1.2118 1.5233 1.4763 1.0574 1.7135 0.6599 1.0104 0.9450 0.7562 0.6249 1.4374 0.4268 0.8557 1.2439 1.0825 0.8511 1.1332 1.1312 0.9630 0.6019 0.9969 1.7969 1.4796 0.8492 0.9141 0.9121 1.2161 0.7068 0.5012 0.7362 0.7023 1.1445 1.1652 1.1878 1.0031 1.2208 1.2730 1.0066 0.8898 0.9076 1.1051 1.0655 1.1134 1.0651 1.4960 0.7350 0.7542 1.7287 0.9694 0.7999 0.9934 0.9664 0.8917 0.7592 0.8197 0.6504 0.7926 1.1386 0.6934 0.6854 0.8102 1.1074 1.2765 0.8397 1.0833 1.2164 1.4671 1.7389 1.0992 acisoga 0.3592 0.8213 0.8928 0.4003 0.4269 1.8626 0.3592 0.6710 0.3592 1.3755 0.9255 1.2511 0.3592 0.3592 0.8480 1.3109 1.1964 1.9413 1.0000 1.9041 0.4946 1.7471 0.3592 2.1418 0.3592 0.3592 1.1503 0.9290 0.3592 1.1775 0.9985 1.1443 0.4424 0.5936 0.8956 1.7554 1.2677 1.0403 1.0241 1.0496 1.0556 1.8627 1.1157 1.3872 0.9897 1.0286 0.3907 0.6271 0.4848 0.5699 0.3807 0.9038 0.7582 0.5573 1.0103 1.4164 0.6904 0.7324 1.1563 1.9962 0.7131 0.9698 1.0532 1.7147 0.3592 0.5320 0.5111 0.6005 1.1293 1.4784 aconitate [cis or trans] 0.9317 1.4131 1.0813 1.1605 1.0572 1.5669 0.9836 1.0179 1.0183 0.9286 0.8694 1.0528 1.0164 0.9273 1.0327 0.8689 0.7646 0.8138 1.5695 1.4380 0.8516 0.8836 1.7292 1.5467 0.9601 0.8117 1.0572 0.4335 0.9794 1.9492 0.7128 0.6286 0.8552 1.1630 1.2702 0.9028 0.9976 1.1458 0.9906 1.0168 0.9836 0.9956 0.7987 1.0024 1.0049 1.0955 0.8270 0.7966 1.3693 0.7472 0.9042 0.9548 1.0961 1.1099 0.8788 0.8772 0.6999 0.8369 0.8728 1.0033 1.1576 1.0526 1.0656 1.4415 0.9448 1.0073 0.9928 1.4850 1.1796 1.0046 adenosine 3',5'-cyclic monophosphate (cAMP) 0.8038 1.0316 1.0512 0.9861 1.0321 1.3762 0.8698 0.8993 1.0295 1.0559 0.9501 1.1773 0.9666 0.9926 1.0155 1.0793 0.9955 1.0573 1.0630 1.3057 0.8804 1.2115 1.5188 1.2686 0.8417 0.8498 0.9673 0.9321 1.0101 2.0114 0.7762 0.7107 0.8331 0.7809 0.8842 1.0045 0.5192 0.5192 1.7769 1.8488 1.2849 0.8724 1.1533 0.6617 1.0459 1.1864 0.9199 0.5192 1.0000 0.8271 1.4927 0.5192 1.6797 0.9004 1.3272 1.4466 0.5192 0.5192 0.5192 0.7976 0.5192 0.5192 0.9369 0.9603 0.7817 0.5192 1.1497 0.5192 0.6817 0.5192 adipoylcarnitine (C6-DC) 0.9649 2.2896 1.7937 1.8016 0.8833 1.0416 0.3591 1.0576 0.6502 0.3842 1.0302 1.4843 0.5352 0.6177 1.6825 0.9698 1.2847 1.1966 1.4382 1.2733 0.8314 1.0716 1.6949 1.2326 0.8990 0.7308 0.7118 0.6414 0.3375 0.2547 0.5912 0.8795 1.3174 1.3402 2.0468 0.9316 1.0000 0.8640 0.7234 0.9579 0.7506 1.0630 1.2485 1.0088 0.9452 1.2766 0.3429 0.4206 3.5993 0.8853 1.0315 1.0108 1.2835 0.7305 0.9519 1.3366 0.2025 0.2025 0.5199 0.4205 1.4508 1.5077 1.2885 1.6263 0.8553 0.8563 1.5785 1.0442 1.6667 0.6136 adrenate (22:4n6) 0.3535 0.8028 1.4416 0.6690 0.3535 1.7809 0.6430 0.7583 1.1312 1.7283 0.3535 1.2362 0.3535 1.0884 2.1013 2.3236 0.5689 1.2425 1.2860 0.4846 0.3535 1.1189 1.5458 0.9116 0.7167 0.3535 0.3535 0.7895 2.0477 0.6139 0.3535 0.3535 0.7578 0.3535 0.6710 0.8223 2.5381 1.0108 1.3200 0.6610 0.3663 0.9349 0.5922 1.1535 2.1921 2.6444 1.8371 0.6697 2.1050 1.3176 0.5638 1.6477 1.0470 0.8034 0.4147 0.7894 0.8196 0.9892 1.2423 0.7372 0.3535 0.4942 0.8786 1.4322 0.8180 1.0540 1.6222 5.6771 1.3722 0.9298 alanine 1.2379 1.0301 0.8549 0.8848 1.2038 1.0811 1.1574 1.1749 0.8841 1.0139 0.8875 0.9366 1.3652 0.8876 0.9222 0.9882 0.9620 0.9355 1.0118 0.9878 1.3227 0.7285 0.9737 0.9695 1.3267 0.9550 1.2811 1.1652 1.2782 0.8957 1.0331 0.8546 0.8603 1.0335 1.2239 1.1804 1.2500 0.9975 0.9354 0.9655 1.4877 1.0316 0.8976 0.7844 1.3793 1.0622 1.0431 1.0359 0.8536 0.8112 1.1611 0.9847 1.0283 1.0025 1.1878 0.8378 1.0962 1.0718 0.9622 0.6903 1.4300 0.9932 1.0170 0.8928 1.2198 1.1703 0.8827 0.9790 0.9495 0.8496 allantoin 0.9965 0.8755 1.0031 1.1660 1.0366 1.0060 1.0060 1.2417 0.7788 0.9229 1.1710 1.0614 1.1324 1.0639 1.0192 1.1937 0.9791 1.0137 0.8901 1.1486 1.1101 1.0475 1.0590 1.0083 0.6758 0.8864 0.8624 0.4183 0.8644 0.9359 0.9336 0.8790 0.9153 0.9969 0.8920 0.9316 1.1523 1.0160 1.1451 1.0843 0.9629 1.0461 1.1111 1.0410 0.9995 0.8204 0.8300 0.9589 0.9424 0.9828 0.8998 0.9034 1.0927 1.0576 0.9074 1.0005 1.0944 1.0478 0.9166 0.9539 0.8181 0.7651 0.8813 1.0491 1.0137 0.9544 1.1050 1.2520 1.0303 0.9081 alliin 0.0566 0.0566 0.0566 0.4381 0.0566 0.5201 0.0566 0.2894 0.0566 1.4713 0.1938 1.1402 0.0566 0.7905 0.0566 1.7109 0.0566 1.4792 0.0566 1.1485 2.2201 2.3507 0.0566 0.8401 0.0566 0.3418 0.0566 1.1183 0.0566 0.8817 0.0566 0.4798 0.0566 2.3983 0.7821 3.6853 0.1628 3.3301 0.0566 3.9175 0.0566 2.8604 0.0566 1.2006 0.1072 2.3208 0.2782 2.1477 0.6742 2.9348 0.1018 1.3633 0.2032 0.9332 0.1659 0.8170 0.0566 1.0000 0.5735 2.6682 0.6278 1.5364 0.9663 1.2368 0.0566 3.0241 0.0566 0.0566 0.0566 1.1045 allo-threonine 1.5264 1.5907 0.2773 0.5594 0.5091 1.4996 0.2672 0.2672 0.7242 1.3416 0.3164 0.3994 1.7141 1.9082 1.7399 0.6494 0.4803 0.2672 0.3126 1.3427 1.6510 0.3392 0.4833 0.6072 1.6299 0.4876 2.0065 1.6042 1.8354 1.4537 0.4207 1.3618 1.0000 0.5288 1.5416 0.2672 1.6737 2.6305 0.2672 0.2672 0.2672 0.2672 0.2672 0.9595 0.2672 0.8970 0.2672 0.2672 0.4196 1.0000 2.4512 0.2672 0.2672 0.2672 0.9280 0.2672 0.4364 2.6794 0.2672 1.5058 0.6005 1.1989 0.2672 0.2672 0.4310 2.5336 0.2672 0.2672 2.3824 0.6210 alpha-hydroxyisocaproate 1.0225 1.2077 0.5697 0.9394 0.7960 0.9147 1.4513 1.3159 0.9209 0.7358 1.0582 1.0102 0.6557 0.6919 0.9339 0.7420 0.8781 0.9898 1.7347 1.7924 0.7024 0.8477 0.9566 1.3516 0.9580 0.7160 2.0511 1.6731 1.0370 1.1280 1.3899 1.0836 0.8860 1.1669 1.4298 2.0220 1.0271 1.0426 0.8144 0.9608 1.1644 0.8953 0.9295 1.1431 0.9215 0.6506 0.7711 0.9664 0.9964 0.8236 0.7804 0.5793 1.3867 1.2899 0.7094 1.1717 0.8928 1.0660 1.0036 1.0598 1.2083 1.2955 1.1015 1.4873 1.1595 0.9688 1.0076 0.8904 1.1378 0.7810 alpha-hydroxyisovalerate 1.8025 1.7076 0.9231 1.0622 0.8637 1.0016 2.0908 1.0992 0.7926 0.5589 1.1707 1.0243 1.0100 0.7480 0.7647 0.6709 1.9245 1.5763 1.1333 0.9984 0.7358 0.7942 0.8475 0.9083 0.7582 0.6961 2.2843 1.9529 0.8786 0.9897 2.4638 1.8346 0.9182 0.7803 1.0544 1.7294 2.4196 1.2984 0.9420 0.9333 1.0716 0.8219 0.9716 0.9111 1.0815 0.8542 0.9470 1.0169 0.9090 0.5448 0.6404 0.5589 1.9720 1.4056 1.6221 1.2963 0.8843 0.8117 1.3471 0.9926 0.7426 0.7602 1.0074 1.1437 1.9577 1.3864 2.3252 2.1313 1.2246 0.9229 alpha-ketobutyrate 1.0072 2.7711 1.1146 1.2292 0.3338 1.0000 0.6750 0.8497 1.3226 0.7579 0.5673 1.3283 0.5168 0.6295 1.0655 0.6903 1.0230 0.6456 1.1397 0.5352 0.3473 0.3536 1.6463 1.3105 1.1891 1.0947 1.1985 1.0587 0.6772 0.4755 0.6895 0.3691 0.7303 0.2026 2.8447 1.0080 3.0903 1.1348 0.4819 0.5942 1.5824 1.8606 1.8941 0.7984 0.2085 0.4274 0.2578 0.4762 1.9465 0.4148 2.6547 0.5446 0.4300 0.3573 0.2026 1.6718 3.3402 3.2594 1.8911 1.7824 1.0506 0.9494 0.3384 2.4016 0.6313 3.2027 1.4574 0.8588 3.6713 0.8869 alpha-ketoglutaramate* 0.8743 0.8412 0.7924 0.7500 1.0731 1.1088 0.9199 0.9378 0.6701 0.7731 1.0964 0.8353 1.0070 1.0649 1.2340 1.2691 0.8241 0.9540 1.1667 1.2154 0.9877 0.9930 1.2010 1.0892 0.7616 0.7915 1.6471 1.1007 1.9384 2.0314 0.9842 0.7910 1.2757 1.2332 0.9467 1.0516 1.0534 1.0869 1.1273 1.1742 0.9611 0.6364 0.8926 0.8069 1.0656 1.0583 1.1756 1.2091 0.8106 1.0712 0.7673 0.9178 1.2190 1.1311 1.1279 1.1061 0.7671 0.7576 1.0185 1.1186 0.9772 0.9292 0.7565 0.8970 1.0098 0.8422 0.9902 1.1756 0.9347 0.8854 alpha-ketoglutarate 0.9125 1.1622 0.8817 0.9255 1.3822 1.4120 1.0824 1.3106 0.7840 1.0087 0.9091 1.1170 0.9036 0.8352 0.9913 0.9862 0.6528 0.6587 1.1874 1.1153 0.8118 0.7659 1.3606 1.2885 0.9158 0.8888 0.7879 0.5638 1.0446 1.0161 1.0996 0.7543 1.0580 1.1004 1.0199 1.1756 1.3454 1.0453 1.0755 1.3956 0.9878 0.9471 0.6758 0.8882 0.8831 1.0905 0.9403 0.7827 1.0657 0.8328 1.0189 0.9982 0.8961 1.0364 0.8000 1.0632 0.6555 0.8236 1.2181 1.0945 1.0027 1.1691 1.0016 1.2998 0.9743 0.8354 1.3076 1.2614 0.9984 0.8409 alpha-tocopherol 1.0008 1.0499 0.8279 0.9315 0.8366 1.1474 0.8862 0.8838 0.9732 0.8900 0.9842 1.0267 1.0176 1.0837 0.9654 1.0466 1.0123 0.9126 0.9389 1.0346 1.1250 1.4426 1.5809 1.4411 0.9650 0.7603 0.9992 0.8099 1.0018 1.0257 0.8622 1.0397 0.9256 1.1556 0.9180 1.0187 1.1062 0.9675 0.8757 0.8350 1.1300 1.1354 1.0014 1.0196 1.2157 1.0619 1.0521 1.0593 1.1817 1.0182 0.9144 1.0222 0.7574 0.6632 0.7185 0.7866 1.3392 1.0489 0.9029 0.9098 0.9060 0.8684 0.7457 0.8108 0.9997 1.1054 1.2209 0.9652 0.9773 1.0003 AMP 2.3430 0.5559 0.4003 0.8176 0.8233 0.9504 1.3179 0.8613 4.9697 1.4264 0.9721 1.0746 0.8828 0.8939 1.4233 0.6792 68.1842 0.6987 1.0000 1.1936 7.8653 1.5002 3.6996 1.2631 1.0607 0.4003 0.8502 4.5739 0.4378 0.5729 3.5235 1.1561 0.8554 1.2992 0.7528 0.7159 1.9526 0.4003 0.4003 0.6190 4.1439 3.0502 0.7921 0.7876 1.5764 1.3298 1.4930 1.3413 0.6919 3.1470 0.9098 0.7410 1.3219 0.4003 0.6782 1.5505 1.3458 0.8356 0.7057 0.8894 1.1700 0.9232 7.3240 0.6414 0.8824 0.7447 1.3456 1.0768 0.4003 0.6625 andro steroid monosulfate C19H28O6S (1)* 0.5880 0.8092 1.2195 1.2223 1.5422 0.8365 0.9238 0.7622 0.4820 0.5871 2.4268 2.8161 0.5508 0.3327 4.3121 2.6352 0.5940 0.6785 0.5671 1.0762 2.0285 2.5927 2.2642 1.6823 2.1442 1.3100 0.8262 0.8978 1.2069 1.4873 0.8513 0.7253 0.6149 0.7831 5.1559 3.6466 1.3392 1.0913 3.3214 2.4366 1.4811 1.7674 0.7972 0.9622 0.5647 0.7272 1.0025 0.7672 0.5245 0.2721 0.5047 0.4118 0.9015 1.0438 1.1025 1.0601 0.8430 1.6789 1.4764 1.1586 0.4498 0.3454 0.6759 1.0711 0.9975 0.7872 1.9137 2.6701 1.1707 0.6945 androstenediol (3alpha, 17alpha) monosulfate (2) 0.7638 0.7455 1.3788 1.6212 0.6135 0.8451 0.9786 0.7909 0.4319 0.5151 3.1997 2.7650 0.6463 0.7514 3.2435 3.4375 0.9988 1.0012 1.6772 1.5722 1.7132 2.2446 0.9143 1.3773 1.5161 0.9643 1.3387 0.9811 0.6183 1.2000 0.7975 1.2050 0.4982 0.5829 1.9868 1.8822 0.8888 0.7798 1.5367 1.8149 3.2898 2.3167 2.1832 1.9229 0.6392 0.6761 0.5280 0.5982 0.6157 0.9102 0.4464 0.5946 1.3567 0.6756 1.6936 1.5762 1.1104 1.2371 1.1590 1.0786 1.0210 1.3738 0.7697 0.6863 1.2527 0.9087 0.9446 0.6395 0.9790 1.1119 androstenediol (3alpha, 17alpha) monosulfate (3) 0.6710 1.0472 0.9776 0.9391 0.5060 0.7695 0.4500 0.4911 0.8444 0.8883 4.5810 5.6969 1.1344 1.2067 2.9878 3.3088 1.0180 0.9093 2.1152 2.0051 1.5743 1.6076 0.9820 0.8517 0.9487 0.7337 1.6503 1.5589 1.4880 1.1810 0.9775 0.7964 0.7323 0.5595 1.4709 1.3777 0.5741 0.4511 2.2321 2.6137 1.4350 1.3841 3.6858 3.3932 0.5967 0.6355 0.6091 0.5012 0.9132 1.2116 0.8127 0.7544 1.0631 0.7538 1.8798 2.0386 0.6570 0.5899 1.4620 1.3208 0.9369 0.9364 1.9724 2.2976 1.3719 0.6813 1.9517 1.5565 0.5560 0.6315 androstenediol (3beta,17beta) disulfate (1) 1.0884 1.2628 1.0521 0.9163 0.9237 1.0800 2.6428 1.9358 0.3275 0.4243 2.2477 2.9460 1.6191 1.3338 1.9048 1.3489 0.9479 0.8911 0.6844 0.6631 0.6754 0.6881 0.6433 0.5094 0.7252 0.5286 1.2129 1.2390 1.2789 1.3130 0.8009 0.5441 0.6408 0.5834 1.8120 1.7778 1.5816 1.0494 1.6595 1.5992 0.9684 0.8450 1.0316 1.1162 0.6289 0.7351 0.8983 0.6759 0.8783 0.7959 0.7448 0.7418 0.5135 0.5060 2.2953 1.8408 1.1521 1.0492 1.4919 0.8437 0.5103 0.4419 2.1627 2.3454 0.7046 0.5571 10.3053 9.6337 1.4630 1.1916 androstenediol (3beta,17beta) disulfate (2) 0.8066 1.0471 1.2037 1.0893 0.7796 0.6953 0.9614 0.8189 0.4319 0.5366 2.0912 2.3628 1.0371 0.9606 2.3931 1.9633 0.9233 0.9629 1.3137 1.1888 1.1162 1.3201 1.0711 0.9454 1.2396 0.7849 1.2001 1.0406 0.7992 0.7181 0.8779 0.8450 0.5625 0.5512 2.1647 2.0042 1.3253 1.0587 1.6544 1.5843 1.2834 1.2623 1.3061 1.3624 0.5587 0.7490 1.0739 0.9499 1.3441 0.7525 0.6572 0.6834 0.6904 0.6182 1.0369 1.0591 0.9212 0.9623 0.9631 0.8235 0.5824 0.5005 1.1816 1.2362 0.9582 0.8168 1.6217 2.0332 1.3471 0.8762 androstenediol (3beta,17beta) monosulfate (1) 0.9126 1.3595 1.3578 1.1881 0.7851 1.6017 1.0534 0.6634 0.4232 0.7332 2.4018 2.1493 1.0447 0.9340 2.2378 1.8311 1.2336 1.0822 1.0187 0.8782 0.8656 0.9813 0.8940 0.6474 0.6869 0.4758 1.8436 1.4334 0.7607 0.7914 1.0391 0.7469 0.9208 0.7422 1.8031 2.1450 0.9875 0.7881 1.5387 1.8260 1.5637 1.4673 1.6607 2.0582 0.7935 0.9822 0.7812 0.7158 0.9985 0.5065 0.5551 0.6064 0.9248 0.8304 1.6029 1.5624 1.3960 1.1726 1.7003 0.8339 0.7814 0.6741 1.5127 1.8599 0.5087 0.3188 3.0278 4.1758 1.1456 1.0015 androstenediol (3beta,17beta) monosulfate (2) 1.4942 1.5647 1.2286 0.9920 0.6497 0.9542 1.3742 1.0990 0.3100 0.3713 1.8695 1.5659 1.1896 1.0013 1.9823 1.2023 0.9903 0.9802 1.0639 0.9987 1.0429 0.7958 0.5462 0.4633 1.1012 0.7693 0.8361 0.7487 1.3136 1.2181 0.6124 0.4261 0.3763 0.3333 1.6877 1.6596 2.1152 1.2975 1.7866 1.8392 1.7863 1.5229 1.0763 0.9194 0.8871 0.9653 0.8309 0.5747 0.6518 0.5577 0.6845 0.6506 0.4820 0.4619 1.6771 1.6607 1.0347 0.9072 1.2664 0.7211 0.4924 0.3819 1.6270 1.6320 0.5855 0.5021 6.3601 5.1771 1.9012 1.7012 androsterone glucuronide 0.5216 0.5397 1.0915 1.0916 0.7977 0.5013 0.7828 0.7120 0.3055 0.3391 3.3432 2.2523 0.5918 0.4402 1.4453 1.3217 0.8485 0.7227 1.3824 1.2521 7.7999 7.3078 1.0892 1.1582 0.7113 0.5293 0.9108 0.6255 2.7840 2.9774 1.3075 1.4751 0.6408 0.6273 2.6264 2.8484 0.8154 0.6454 0.9901 1.0853 1.7011 1.4038 1.3459 1.1764 0.8527 0.8663 0.9703 1.0282 0.8168 0.5030 0.5628 0.5702 1.2170 1.0099 1.4902 1.3948 1.3300 1.2742 0.8431 0.7178 0.8528 0.5629 1.4614 1.3583 1.0244 0.8225 0.5770 0.5482 1.1505 1.1419 androsterone sulfate 0.6622 0.8460 1.7382 1.4040 0.5440 0.6294 0.4072 0.5490 0.7507 1.0042 5.5991 6.4044 0.8623 0.8236 3.6243 3.1143 0.9261 1.0943 2.2927 2.1270 4.3360 4.4610 0.7446 0.6308 0.9958 0.6725 1.5275 1.3058 2.3387 1.8186 0.6656 0.5654 0.5815 0.5414 1.6420 1.7649 0.7040 0.6371 1.3962 1.5916 1.6074 1.6635 1.6818 1.9210 1.0022 1.1397 0.5165 0.4730 0.7135 0.4703 0.5921 0.6777 1.1725 1.0326 1.3371 1.3239 0.7410 0.5149 1.5016 0.7556 0.9076 0.8729 1.1553 1.2838 0.9392 0.5571 1.2027 0.7846 1.1098 0.9978 arabinose 0.9639 0.9008 0.9362 1.4087 1.5783 1.0244 1.2169 0.4606 0.1904 0.1904 0.1904 0.9407 1.2570 0.7981 0.7391 0.3085 1.0282 1.0522 1.1079 1.0678 1.0143 1.0376 1.4454 1.3585 0.3754 0.5481 0.2853 0.1904 1.0488 1.0140 0.8981 0.9936 1.0771 0.4548 0.8746 1.0000 0.1904 0.1904 0.1904 0.1904 1.2507 0.1904 0.8896 1.2875 0.1904 0.1904 0.1904 0.1904 0.1904 0.1904 0.1904 1.2522 0.1904 0.1904 0.1904 0.2996 0.1904 0.8546 0.1904 1.1104 1.3849 0.1904 0.5347 0.7885 0.1904 0.1904 0.1904 1.3675 0.5747 0.1904 arabitol/xylitol 1.0973 0.9272 0.8279 0.9855 1.8353 1.0051 1.1911 0.8437 0.6482 0.7886 1.1496 1.0267 1.9604 1.0627 0.8709 1.0245 0.9171 0.9941 1.2320 1.1983 0.9116 0.8940 1.5089 1.2689 0.7132 0.8403 0.8820 0.7143 1.2221 1.1198 1.1053 0.8709 0.9533 1.0019 0.9981 1.0340 1.0773 0.8150 1.0230 1.0720 1.1728 0.9805 1.1356 1.2361 0.9797 0.9096 0.8999 0.9462 0.8743 0.9876 1.0584 0.9623 1.0128 1.0747 1.0243 1.0404 0.8215 0.7469 1.2349 0.8381 0.7949 0.7870 0.9154 0.9339 1.4526 1.0124 1.5323 1.5374 1.0519 0.9729 arabonate/xylonate 1.0869 0.6273 0.6719 1.1065 1.5678 1.0087 1.1542 1.0036 0.4180 0.6094 0.8653 0.9942 1.9319 1.1652 0.6351 1.3063 0.5464 1.0195 1.3061 1.1476 0.7960 1.3898 1.6082 1.1749 0.5396 0.7791 0.8271 0.4492 0.9675 0.8346 0.9964 0.6933 1.1620 1.1248 0.5723 1.1456 0.9410 0.8503 1.5240 1.6137 1.6245 1.0659 0.9698 1.0371 1.1812 1.1187 1.3641 0.9990 0.7997 1.2526 1.1708 1.2886 0.9458 0.9834 1.0011 1.0954 0.7082 0.6063 0.6898 0.6808 0.7792 0.6470 0.8094 0.8551 1.2353 0.9646 1.3014 1.3884 1.0010 0.7825 arachidonate (20:4n6) 0.5169 1.0087 1.7975 0.8769 0.3865 1.3970 0.7142 0.8833 1.0312 2.1395 0.5889 1.3252 0.8082 1.1104 1.1797 0.8255 1.0620 1.2469 1.2374 1.0534 0.8390 1.3882 1.4309 0.9992 0.9950 0.7804 0.6900 1.0467 2.1991 0.8926 0.6918 0.5371 1.0880 0.9886 0.9939 1.0008 1.3943 0.9337 1.1089 0.6604 0.3908 1.2528 0.6335 1.1363 1.5927 1.7905 0.9576 0.6153 1.6160 0.9577 0.7376 1.2474 0.9459 0.6384 0.4177 0.7711 0.8145 1.2891 1.6381 1.2046 0.3752 0.5344 0.7562 1.5029 0.8328 1.0423 1.1030 3.2994 1.2672 1.2171 arachidonoylcarnitine (C20:4) 0.7343 0.8097 1.2440 1.0709 0.7518 1.2439 0.8318 0.9367 0.4536 0.4454 1.7018 1.9446 0.9491 1.1324 0.7942 0.7270 0.9965 0.8237 1.0308 1.0693 1.3552 1.3636 0.8740 0.8076 1.6533 1.6117 1.3146 1.1011 0.9555 0.6839 1.0663 1.0035 0.9094 1.1829 1.1373 0.6792 0.4454 0.4454 0.4454 0.4454 0.4454 1.2640 0.4454 0.8761 1.4063 1.4267 0.4454 0.4454 0.4454 0.4454 0.4454 1.0000 0.4454 0.6659 0.4454 0.8367 0.4454 0.4454 0.4454 1.1116 0.8568 0.7605 0.4454 0.4454 0.4454 0.4454 0.4454 1.7093 0.4454 0.4454 arachidonoylcholine 0.2538 0.2813 0.2859 0.6026 0.7562 0.5439 1.8676 0.8657 0.3011 0.5708 1.6991 1.1708 2.7160 2.4876 1.1473 1.4599 0.9912 1.4985 0.9390 2.0313 2.1135 1.4077 0.8887 1.0000 1.3810 0.6696 0.5726 0.1917 0.6068 0.7647 1.4713 1.6072 1.2938 2.8492 1.5584 0.3372 0.8561 1.0502 0.3631 0.6662 0.8499 3.0438 1.4650 1.4504 2.4401 0.4507 2.6987 1.8729 0.5301 0.1917 1.7299 1.7580 0.7070 0.5236 0.9207 1.0571 3.4032 3.0130 2.0693 1.8832 0.1917 0.2577 0.1917 0.9934 1.0255 0.9952 0.5274 0.7594 0.1917 1.0000 argininate* 1.9896 1.1024 0.5408 0.3650 1.0256 0.2821 0.6687 0.2821 0.4210 0.9442 0.2821 0.5594 0.8681 0.9889 1.0465 1.6930 1.5760 1.0456 2.2338 3.0499 0.7993 0.2900 1.0034 0.6658 0.2821 0.9966 1.8344 1.0977 0.2821 0.2821 1.2177 0.5797 1.3543 0.6487 0.3426 1.7031 0.9685 0.6562 0.8225 1.9697 1.9218 1.4885 2.6608 2.4536 0.8344 0.9279 3.1721 1.9564 0.5488 0.9045 1.1257 1.5656 1.1314 0.9676 0.9508 1.8694 0.6862 1.0202 0.6884 2.0978 0.5813 0.7108 0.2821 1.3135 1.1093 0.6962 0.5786 1.0079 0.9921 1.4212 arginine 1.1643 1.1557 0.8393 0.9109 1.0060 1.1237 0.9358 1.0147 0.7051 0.9624 1.0629 0.9173 0.9376 1.1223 0.9561 1.1614 0.8434 0.9797 0.9389 0.8980 1.0029 0.7867 1.0347 1.2147 1.0932 0.9322 1.1328 1.1812 0.7166 0.6283 0.9192 1.0353 0.9971 1.0701 1.1040 1.2265 1.1331 1.2551 0.8681 0.9700 1.1314 1.1400 1.0011 0.9416 1.2607 1.2807 0.9071 0.9787 0.6755 0.9050 0.9501 1.1160 0.9964 0.9989 1.1454 1.1618 1.0581 1.0516 1.3132 1.0020 0.9819 0.7829 0.9650 1.0975 0.6439 0.8560 1.1377 0.9033 1.0723 0.9208 asparagine 1.1243 1.1097 0.8516 0.9847 1.1410 1.0848 0.8205 0.8777 1.0563 1.0558 0.8090 0.8551 1.2574 1.2240 0.8839 1.0135 0.9865 1.1407 0.9280 0.9836 1.1580 0.9433 0.8632 0.9600 1.1205 0.9587 1.0276 0.8308 1.0179 0.8165 0.9341 0.9253 1.1154 1.1474 1.1099 1.0587 1.2152 1.2159 0.9229 1.1001 1.1820 1.0020 0.8586 0.8464 1.1022 0.9808 1.1216 1.1472 1.1048 1.1807 0.8996 0.9750 0.9122 1.0288 1.1368 1.1990 0.9481 0.9268 1.1086 0.9705 1.0269 0.8622 1.0074 0.9654 0.9255 0.9980 0.9760 0.9616 1.2535 0.9927 aspartate 1.1668 0.7895 0.7232 0.7533 0.7130 1.1353 0.8097 1.1400 1.4100 0.6570 1.0038 1.1793 1.1692 1.0810 1.0672 0.8989 1.6605 0.8587 0.8337 0.7559 1.0778 0.9002 1.7499 1.2568 0.7428 0.4676 1.0245 1.4726 0.7932 0.9962 1.3758 1.0881 0.9385 0.8860 0.9225 1.1939 1.2942 0.7524 0.9316 0.8909 1.0194 1.3845 0.8124 0.7355 1.0964 1.6117 1.7728 1.4670 0.9958 0.7577 0.6212 1.2291 1.4051 0.9741 0.8048 1.1441 1.2874 0.8679 0.5417 0.6843 0.8950 1.1741 1.2469 0.8166 1.0914 0.8282 0.6409 1.0042 1.2417 1.1700 azelate (C9-DC) 1.2585 1.3434 1.1886 1.2795 0.7207 1.1696 1.0642 1.1188 0.9838 1.0184 0.7545 1.2614 1.0192 0.8053 1.3817 1.1274 0.8859 0.7638 0.9985 0.6445 0.8948 0.6582 0.7502 1.0077 1.0015 0.6654 0.7907 1.5396 0.8843 0.8373 0.7545 0.8108 1.3811 0.7375 1.0649 1.0572 0.7710 0.9094 1.3833 1.2876 1.1264 1.0710 1.1051 1.8729 0.9541 1.4250 0.7859 0.5333 2.4545 0.9705 0.6000 0.6766 1.1672 0.8616 1.3236 0.7418 0.5363 0.8566 1.0295 0.7796 0.7534 0.8453 1.4183 1.7690 0.8148 1.1772 0.8549 1.8100 1.1025 1.0580 behenoyl dihydrosphingomyelin (d18:0/22:0)* 1.1531 1.0508 0.9101 1.2534 1.0057 1.1594 1.0064 1.6090 1.5417 1.0851 0.6111 0.7491 1.4248 1.3344 0.6697 0.6136 1.5551 1.2471 0.8307 0.7206 0.9903 0.9943 1.6752 1.3167 0.5604 0.5325 1.3278 0.7516 1.1055 0.9886 0.8987 0.8442 0.6736 0.5970 0.8965 1.0831 1.1827 1.1163 0.4739 0.4699 1.3400 1.0603 0.8254 0.7533 1.2506 1.0374 2.1780 2.3781 1.5791 0.8424 1.2015 0.9626 0.3725 0.3475 0.7001 0.9045 1.7253 1.3656 1.4419 1.6449 0.4674 0.4570 0.6878 0.8229 0.7637 1.1817 0.9154 0.7964 1.8099 1.1098 behenoyl sphingomyelin (d18:1/22:0)* 1.1984 1.1129 0.7140 0.8162 0.9678 1.0254 0.8784 1.0028 0.8065 0.7859 1.0418 1.0354 1.1264 1.1563 0.9938 0.9437 1.1696 1.0314 0.9972 1.0417 0.8915 1.0760 1.4527 1.4391 0.9080 0.8910 0.9497 0.8440 0.9288 0.8906 0.9494 0.9526 1.2157 1.3645 1.1429 1.2730 1.1372 1.0151 0.8633 0.8482 1.0860 1.1278 0.9589 1.0421 1.1316 1.0522 1.4642 1.5588 1.2673 0.8053 1.0695 1.2525 0.7381 0.7051 0.6000 0.7687 1.4689 1.3236 0.9353 0.8233 0.7335 0.7030 0.6885 0.7689 1.0377 1.2351 0.6937 0.7649 1.2745 0.9849 behenoylcarnitine (C22)* 0.8857 1.4185 0.9911 1.6025 0.6497 1.1380 0.6497 1.0076 0.6497 0.7475 1.1780 0.9500 0.6497 1.1069 1.0277 0.9351 1.1090 0.9924 1.4231 1.0181 0.6647 1.1850 2.0231 1.7300 0.6497 0.6497 0.6497 0.6497 0.6497 0.6497 0.6497 0.9874 0.8489 0.8924 0.9569 0.8404 0.6497 1.1127 2.6081 0.8741 1.0247 0.9421 0.6615 0.9446 1.4404 1.2124 1.2686 0.8364 0.6497 0.9167 0.9753 1.5213 0.6497 0.6497 0.6497 0.6497 0.6497 0.8217 0.6497 0.6497 0.6497 0.6497 0.6497 0.6497 0.6497 0.6497 0.6497 0.6497 1.9049 0.6497 benzoate 0.9987 1.0254 0.7949 0.2900 0.7767 1.9768 0.7686 0.8253 0.8266 0.7838 2.0870 0.8417 0.7866 0.8234 0.8563 1.0026 1.1969 1.8284 1.1401 0.9525 0.7311 0.7737 2.1793 1.1197 0.8993 0.8281 1.1436 1.0013 1.2201 0.9516 1.3394 2.9559 1.9644 1.1477 1.1431 2.1828 0.7469 0.9652 2.1343 0.9719 0.9953 0.8889 1.0792 1.2159 0.8881 0.8613 1.7691 0.9476 0.8602 1.1355 1.0816 0.8973 1.7802 1.1969 2.0119 2.4587 1.0598 1.8533 0.8561 0.8567 1.0413 1.0307 1.3610 1.0047 0.9488 1.5359 0.8563 0.7655 0.9074 0.9341 beta-alanine 0.9758 1.1531 1.0242 0.5933 0.7336 0.5123 1.4959 1.1092 0.8441 0.9336 0.6224 0.5824 1.3962 1.0436 0.6178 0.5624 1.1091 1.2461 1.2504 0.7506 1.2549 0.6535 1.7009 1.1612 0.8745 0.8171 1.2080 1.8050 1.2483 0.6635 1.0797 0.6018 0.6126 0.9054 1.3313 1.5154 5.1886 2.4189 0.1508 0.1508 0.1508 0.8884 0.1508 0.1508 0.1508 0.1508 0.8283 0.1508 1.6261 0.3155 0.1508 0.1508 2.1610 4.9303 0.1508 1.0000 0.1508 2.6969 0.8041 1.0769 1.0963 0.6287 0.4745 0.8754 1.4367 0.6262 0.2682 0.1508 4.3601 0.1508 beta-citrylglutamate 1.5806 1.3580 0.4812 0.6383 1.2418 1.3254 0.9848 1.2878 1.1182 0.5174 1.1740 1.3890 1.2596 1.0444 1.0000 1.0551 1.1645 0.9673 1.0115 1.2395 0.8565 0.6651 1.7362 1.2184 0.7544 0.4808 0.8759 0.4808 0.7589 2.1948 0.6182 0.5508 0.5772 0.6539 0.8525 0.8293 1.2625 0.9527 0.8939 0.9572 1.4844 1.4874 0.8792 0.8256 1.0056 0.9898 0.7897 1.1146 1.2624 0.9453 1.2165 1.0398 1.0851 0.9621 0.8610 0.7169 0.9944 0.9098 0.7076 0.9822 1.1696 1.3284 1.5099 1.6613 0.8405 0.8536 1.1949 1.7413 1.2811 1.4935 beta-cryptoxanthin 0.5138 0.4878 0.3619 0.6090 1.3151 2.0255 0.4993 0.8910 0.6851 1.0902 0.5307 0.9168 2.1816 2.4807 0.8025 1.3223 0.5806 0.6430 0.7557 1.6644 0.8642 0.9336 0.8119 1.2227 0.9937 1.0267 3.0787 2.6744 1.9902 2.3126 1.2065 2.8798 1.2427 2.3973 0.4213 1.0063 0.7980 0.8720 0.7518 1.0431 1.0210 0.9961 1.7780 2.3626 0.8747 1.0716 0.9760 0.7769 0.4797 0.6672 0.7743 1.0763 0.7570 0.9208 0.6456 0.8893 1.9009 2.0726 1.5019 1.5140 4.9739 4.6770 1.1607 1.4710 0.6409 1.0039 0.9682 0.7232 2.2491 1.8012 beta-hydroxyisovalerate 1.2365 1.0342 0.8184 0.8547 0.5028 0.5547 2.9403 1.2311 0.7953 0.8655 1.0359 0.9519 0.6523 0.9391 1.1860 0.8874 0.8149 0.8517 0.7016 0.6080 0.7053 0.7477 1.3182 1.1317 1.3288 1.0784 1.8446 0.9658 0.8596 1.3171 1.7596 1.4651 1.1806 1.2024 1.1992 1.1992 0.6304 0.3116 0.3947 0.6387 1.5937 1.0035 1.3804 0.7101 1.0548 0.6371 0.6256 0.7463 0.9965 1.1944 0.9595 0.6640 1.3939 0.8003 1.2192 1.0668 1.5095 1.3201 1.1783 0.7288 1.6580 2.1153 1.1120 0.9920 1.7606 1.0101 1.3703 0.8395 0.9752 0.7518 betaine 0.8288 0.8825 0.7993 1.2152 0.8364 1.1244 0.8428 0.8767 0.4667 0.7348 0.9452 0.9553 0.6413 0.6815 1.0523 1.1974 0.6200 0.8291 0.9223 1.0788 1.0257 0.9925 1.0806 1.2509 1.2238 1.0078 1.3502 1.2414 0.7032 0.7636 1.0075 1.0099 1.1695 1.1493 1.1751 1.1586 0.7828 0.7987 1.1074 1.4169 0.8385 0.8279 1.0089 1.0346 0.9723 0.9973 0.5449 0.5878 0.6417 0.6692 0.9910 1.1515 1.3791 1.3528 1.1732 1.5933 0.9836 0.9651 1.2034 1.2303 1.1992 1.2261 0.9276 0.8921 0.5609 0.6691 1.0057 1.0027 1.0573 1.1168 betonicine 0.0422 1.1465 0.2977 2.2369 1.6873 1.6107 0.0422 0.0422 0.0422 0.2373 0.6112 0.2070 30.0567 1.1968 0.8748 1.0000 0.0422 0.0422 1.5092 1.0956 0.9698 2.9450 8.1214 1.6647 0.1753 0.0422 1.4431 0.8760 12.0593 0.0422 0.5035 0.5639 0.8610 0.0422 0.0422 0.9087 1.3559 1.0216 2.5874 1.5467 1.0412 0.6579 1.9781 0.0422 1.4078 1.2870 1.0207 0.5262 1.9406 0.7836 0.3919 0.9793 0.5059 0.0422 0.4534 3.7122 0.2174 0.3547 0.0422 0.8481 0.0422 0.0422 0.0422 0.3515 0.0596 1.0983 37.6899 5.4126 0.8701 0.5867 bilirubin 0.8935 1.3435 0.5546 0.7529 0.9327 1.1653 0.9559 1.1892 0.5699 0.5378 1.0094 1.1263 1.4151 1.6074 1.3680 1.4590 0.9906 1.1463 1.3619 1.5016 0.5890 1.1835 1.1644 1.0704 0.6852 0.8893 0.7985 0.7309 0.7442 0.9071 1.5891 1.4468 0.6487 1.1462 0.8981 0.9474 1.0896 0.8657 1.3300 1.1926 1.2767 2.1445 0.8889 0.9997 0.9548 1.1757 0.8844 0.9264 0.8425 1.0003 0.7102 0.9901 1.5552 1.0864 0.4412 0.5735 2.4785 2.4213 1.1290 0.8037 0.6324 0.8428 1.1554 1.6899 0.6272 0.9503 1.0384 0.4454 1.7562 1.6064 bilirubin (E,E)* 1.2466 1.8198 0.8875 0.9220 0.9425 1.2856 0.9738 1.3263 0.8682 0.7487 1.0262 1.1089 1.4283 1.6854 1.4504 1.4612 1.1375 1.3779 1.2162 1.1386 0.4566 0.8595 0.8747 0.8196 1.1536 1.1513 0.6141 0.2635 0.8809 0.9416 1.5316 1.4176 0.8966 0.9649 0.8605 0.8743 1.1827 1.1373 1.4895 0.8900 1.0050 1.8424 0.7525 0.9421 1.0863 1.1943 0.5235 0.4206 0.7966 0.6699 0.7399 0.8771 1.6385 1.2184 0.4018 0.5094 1.6759 1.9581 0.9769 0.8499 0.7687 0.9950 1.1387 1.8695 0.7161 1.0647 1.1354 0.5179 2.1588 1.4828 biliverdin 1.2826 1.6737 0.7900 0.7017 0.9463 1.0854 0.8558 1.3163 0.6765 0.6058 1.0034 0.9664 1.1304 1.5852 1.4194 1.4819 1.7652 1.1708 1.3515 1.2864 0.4459 0.9359 1.0739 0.9437 0.8049 0.9966 0.6971 1.3940 0.8004 0.8441 1.8802 1.5590 0.8507 1.4164 0.8766 0.8848 0.9869 0.6779 1.2506 1.0014 1.1139 1.6393 0.7153 0.8830 1.2501 1.6430 0.6735 0.9325 0.7808 1.0827 0.6353 1.0153 2.6288 1.1664 0.3519 0.5528 1.9737 2.2828 1.3669 0.7797 0.3693 0.6516 1.4627 1.3553 0.3168 0.8479 0.9986 0.6820 2.7130 1.8757 butyrylcarnitine (C4) 1.1837 1.4194 7.6555 10.8958 0.9556 1.4225 0.6573 0.8188 1.0066 0.9906 1.2555 2.4538 0.8764 0.9616 1.0645 2.0061 0.9212 0.8291 1.6477 1.5609 1.0348 0.9655 2.9931 2.2885 1.2587 1.1881 0.9963 0.9485 1.0037 0.6626 0.7917 0.7956 0.8220 0.7517 0.9832 0.8852 1.5266 1.7809 0.8818 0.8600 1.9167 2.9833 1.5568 1.8776 1.4683 1.7850 3.0779 3.8323 0.7888 0.5743 1.0008 0.9148 0.7143 0.7803 0.7725 0.8421 0.8735 0.7569 0.7238 0.6928 0.7081 0.7756 1.7406 2.0557 1.9395 1.6993 0.7705 0.9992 1.0198 1.2763 butyrylglycine (C4) 0.5706 0.4482 2.2260 1.6937 2.8210 2.8474 1.2396 0.9077 0.4482 0.4482 1.8029 1.2915 0.4482 0.4482 0.4482 0.4482 0.4482 0.4482 0.8290 0.7726 1.1721 1.0000 0.8164 0.7939 0.4482 0.5215 0.6590 1.0761 1.1013 0.7956 0.4482 1.3473 0.7169 0.9022 0.4482 1.5819 1.0611 0.6704 1.1468 1.2041 1.6026 1.6301 0.9865 1.3967 1.7247 1.6963 0.5675 1.6305 0.7033 1.0027 0.5097 0.7711 0.6894 0.9973 1.0874 0.4899 0.9023 0.6033 1.0033 0.7734 0.7284 0.8078 1.0745 0.8016 0.8279 1.1235 1.1917 1.5478 0.8475 1.0183 caffeic acid sulfate 0.2086 0.3075 0.2086 0.5876 1.2011 0.2086 1.6309 0.2086 0.7665 0.9089 0.2086 0.2086 38.0832 0.2189 0.5701 1.0550 0.7087 1.4577 1.1341 1.0000 2.6078 2.0782 0.2086 0.2086 0.2086 0.7576 0.2086 0.2086 0.2086 0.2086 0.2086 0.2086 0.5862 0.2086 5.2452 1.5821 0.2086 0.6870 2.2903 1.7866 9.4977 0.7826 3.0018 0.7852 0.8369 1.4290 1.8771 0.6939 0.5000 2.8418 1.2447 0.2086 3.0556 0.2086 5.4404 1.8964 0.2086 0.8182 0.2086 1.0833 1.3868 5.7133 0.9167 0.4291 0.8732 0.2298 0.3995 0.8435 0.7373 0.2086 caffeine 2.5727 0.0939 0.1091 0.0939 0.5493 0.0939 1.2437 0.0939 0.1038 0.0939 3.0047 5.6436 21.1606 0.0939 9.1634 0.0939 4.2980 0.0939 0.0939 0.0939 0.2496 0.1326 3.5885 0.0939 4.4564 0.6270 0.6307 0.0939 0.0939 0.0939 1.0000 0.0939 0.0939 0.0939 0.5257 0.0939 2.8120 0.2145 0.0939 0.0939 1.7555 0.0939 1.0496 1.5233 0.9504 0.0939 2.2604 0.0939 8.8375 0.8814 2.7636 0.7559 0.1352 0.0939 0.7735 0.0939 0.2342 0.0939 0.1224 0.0939 0.0939 0.0939 0.0939 0.0939 0.1937 0.5073 4.7876 6.2729 3.0795 0.0939 caprate (10:0) 0.9532 1.1548 1.8006 1.0468 1.3866 2.7059 0.7223 0.8087 1.6337 2.0236 0.6727 1.2790 0.5863 0.8295 0.8056 0.6397 0.6888 0.7826 1.1769 0.8415 0.9158 1.3377 1.2065 0.9476 1.3724 1.1856 0.6766 1.3613 1.2599 0.6740 0.6681 0.4454 1.1273 0.7831 1.1823 1.0492 1.3805 1.2263 1.3686 0.7216 3.1582 0.7458 0.8645 1.2062 0.9494 2.6036 0.8842 0.6833 1.7530 0.9949 1.0051 1.1309 0.9427 1.1562 0.4700 0.8875 0.7311 0.8462 0.8006 0.6347 0.6900 0.6965 0.9351 1.2291 1.4824 1.2475 1.7591 3.0002 1.3188 1.4173 caproate (6:0) 0.9400 1.4859 0.9356 1.0822 1.3276 1.4660 1.1019 1.2498 1.2382 1.0720 1.0029 0.9971 0.9420 0.8678 0.7808 0.9139 0.9867 1.9824 1.0561 0.8906 0.8731 0.8933 1.1132 1.0994 1.0922 0.8964 1.0297 0.8097 0.9638 0.9626 0.8951 0.7410 0.8912 1.0071 1.5267 1.4385 0.8763 1.1001 0.8622 0.8175 1.0091 0.8755 1.3011 1.7365 0.9027 0.9553 0.9221 1.1670 1.1128 0.9909 0.8990 0.9641 0.8337 0.9817 0.7531 0.8243 1.0536 1.1520 0.9405 0.8059 1.0989 1.1856 0.8754 1.0367 1.1859 1.0443 1.7473 1.8642 1.0336 1.1643 caprylate (8:0) 0.9730 1.2913 1.1138 1.1399 1.5079 1.8391 1.0810 0.9972 1.0179 1.1728 0.8651 1.1849 0.6967 0.8722 0.8067 0.8302 0.7813 0.8606 0.9881 0.8548 0.7744 0.8626 1.0162 1.0028 1.1907 1.0688 0.9021 1.0660 1.0528 0.7596 0.6779 0.5724 1.0924 0.9949 1.7628 1.2888 1.0187 1.0020 1.0872 0.8701 2.1821 0.7342 0.8432 0.9980 0.8554 1.1934 0.6569 0.7207 1.7194 1.3287 0.8598 1.1201 0.7257 0.9058 0.6006 1.0435 0.8476 0.9617 1.0141 0.7494 0.8952 1.4457 0.9050 1.1721 1.2037 1.1566 1.6828 2.5486 0.9366 1.1182 carboxyethyl-GABA 0.9422 0.9276 0.8261 1.5210 1.2571 0.8041 1.0508 0.8509 0.2509 0.2509 0.9066 0.9813 1.3414 1.0587 1.1916 0.9593 0.9681 1.0967 0.9267 1.2370 1.1580 1.2181 1.0181 0.2509 0.2509 1.0000 0.2509 0.9556 0.2509 1.3099 0.5147 1.0131 1.0269 0.8928 1.0765 0.9687 0.8344 1.4569 1.0686 1.1157 0.9865 1.0069 0.2509 0.7518 0.9931 0.2509 0.9194 1.1528 1.0914 0.9692 1.1121 1.0757 0.9561 0.2509 1.1233 1.1261 0.9374 0.2509 0.7445 0.4402 0.8887 1.0939 0.4809 0.8886 0.8810 1.1789 1.0184 0.2509 0.2509 1.0811 carboxyibuprofen 0.1478 54.2459 0.1478 0.1478 0.1478 0.6317 0.1478 0.1478 0.1478 0.1478 0.1478 0.3328 0.1478 1.5139 0.1478 1.0000 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 75.9218 0.1478 0.3928 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 7.5361 6.0005 0.1478 0.1478 0.2976 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 1.0000 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 0.1478 carnitine 0.9176 0.7704 0.9348 1.0304 0.9987 0.9445 0.8519 0.5495 0.6429 0.4946 0.9922 1.0963 0.8638 0.8275 1.1128 1.1113 1.0093 0.8762 1.2325 1.0633 1.0513 0.7941 1.2775 0.7092 1.1679 1.0838 1.0531 1.0013 0.8611 0.6676 1.0889 1.1105 1.1957 1.2313 1.0717 0.9560 0.8970 0.9104 0.9131 0.8669 0.9983 1.2160 1.0922 0.9963 1.3599 1.2338 1.0129 1.0691 0.8437 0.9157 1.1731 1.0685 1.0494 0.9905 0.8797 0.9404 0.9710 0.9887 1.1986 0.9160 1.1330 0.9971 1.1916 1.1106 1.0481 0.9938 0.9945 1.0017 1.1227 1.1057 carotene diol (2) 0.9807 0.6530 0.3604 0.4477 1.0025 1.1123 0.9735 1.0159 0.7275 0.7995 0.6533 0.8611 3.0099 2.0012 1.9953 1.8823 1.1141 1.2036 0.9975 1.5360 1.1666 1.3442 1.3444 1.3500 0.8393 0.9223 0.8030 1.0092 0.5484 0.6383 1.7477 1.1699 0.7564 1.7535 0.7484 0.6948 1.4766 1.3849 1.3185 1.3912 0.8074 0.8007 1.1403 1.1076 0.9226 1.0599 1.6811 1.6210 0.6895 0.4918 0.9778 1.0862 0.6765 0.6451 0.6659 0.6475 1.6440 1.3252 1.0222 1.0595 0.7269 0.8597 0.5573 0.6434 1.4123 1.3825 0.4272 0.4490 1.0825 0.9273 carotene diol (3) 1.2539 0.8171 0.3240 0.4170 1.7362 1.2774 0.7027 0.6579 0.5312 0.6874 0.6828 0.7633 2.6888 2.3773 0.3240 0.3240 1.0099 1.1997 0.4767 0.3240 1.2444 1.1389 0.7676 0.8459 1.4115 1.0465 1.7754 0.9958 0.9069 1.0000 1.3077 1.4308 0.8571 0.3240 1.1570 0.3240 0.8985 0.7385 1.2716 1.0116 0.8640 0.7254 1.9538 1.7933 1.1201 1.1873 1.1864 0.9791 0.7332 0.6590 1.1330 0.9994 1.0710 1.0379 0.9009 0.7931 1.7181 1.8490 0.9804 1.1880 0.9307 1.0680 0.8132 1.0006 1.2727 1.2896 0.8247 0.5946 0.7624 0.6763 catechol sulfate 0.4072 1.0661 0.2077 0.3080 1.1399 0.9824 0.7471 0.3327 0.8651 0.6466 0.7593 0.4965 1.2500 0.4079 1.1478 1.5658 0.6473 0.7884 5.6231 1.7364 1.1729 2.0930 1.3546 0.5251 0.5981 1.2884 0.2896 1.2355 0.4909 1.0176 0.7191 1.1703 1.4484 1.2796 1.1887 1.4149 1.5843 0.7685 2.1401 2.3659 1.5793 0.5501 2.4540 1.8678 1.3193 0.7507 0.9411 1.0167 1.2459 0.9153 0.9124 0.7142 0.8718 0.5002 1.2831 0.9900 0.7109 1.0803 0.1886 1.5123 0.8909 0.7161 1.0042 1.2675 0.5661 0.6854 1.0778 1.0923 0.9958 1.5824 ceramide (d16:1/24:1, d18:1/22:1)* 1.8942 1.4403 0.8676 0.5856 1.4502 1.7501 1.3171 1.1092 0.6935 0.7173 1.0866 1.0486 1.1743 1.5002 0.9514 0.6823 1.5670 1.5663 0.2740 0.4952 0.6300 0.5837 1.7799 1.9777 1.4808 1.1977 0.8034 0.6696 0.6799 0.6476 0.5126 0.4391 1.0708 0.8067 0.2740 0.7532 0.2740 0.7746 0.4115 0.2740 0.6801 1.0000 1.0752 0.2740 1.9763 0.2740 0.2740 1.5099 2.1414 1.3280 0.2740 1.2815 0.2740 0.2740 0.2740 0.2740 2.0880 0.5924 0.2740 0.2740 0.2740 0.2740 0.2740 0.2740 0.2740 0.6585 0.2740 0.2740 0.2740 0.5180 ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)* 1.2538 1.0605 0.6552 0.6202 1.2555 1.4054 1.2313 1.2139 0.7909 0.8916 1.2270 0.8324 0.6149 0.8716 1.0769 0.8977 1.5001 1.2999 0.9950 1.0838 0.7882 0.8582 1.8384 1.7862 1.2085 1.0050 0.8206 0.7676 0.5215 0.5220 0.7566 0.6837 1.5616 1.5322 0.8432 1.1027 1.2713 1.4531 0.6011 0.3807 1.4916 1.4095 1.1925 0.9081 2.3873 1.7541 0.8715 1.2767 2.1079 1.5085 1.4638 1.5923 0.9400 0.9412 0.4639 0.4950 1.9472 1.5649 0.5985 0.4738 0.5919 0.6454 0.5940 0.8153 1.0402 0.9377 0.9598 0.7518 1.2499 1.1186 ceramide (d18:2/24:1, d18:1/24:2)* 1.3120 1.2918 1.0007 0.7572 1.0457 1.2600 0.8025 0.8166 0.8226 0.9535 1.0399 1.0298 0.7402 1.1029 0.7926 0.6991 1.2871 1.1793 0.7880 1.0928 0.6641 0.6955 1.4815 1.8875 1.3738 1.2929 0.6310 0.7080 0.6900 0.6065 0.6868 0.5457 1.3488 1.4565 0.9993 1.4679 1.4079 0.9935 0.7072 1.1603 1.5069 1.8072 1.2831 1.6937 1.4812 1.0575 0.7829 0.8877 1.8440 1.8487 1.2477 1.6351 0.7870 0.6513 0.8146 0.5663 1.2785 1.1550 0.8745 0.7076 0.7770 0.8865 0.4979 1.0065 1.0539 0.9622 0.9033 0.6931 0.8358 1.2359 cerotoylcarnitine (C26)* 1.2313 1.1554 0.7056 0.7077 1.0114 0.9048 0.5629 0.7546 0.6232 0.4537 1.3435 1.5199 0.6127 0.6785 1.0542 1.0019 1.1298 0.9584 1.0810 1.0680 1.1489 1.1631 1.6345 1.7088 1.4899 1.1361 0.5125 0.5271 0.6538 0.6592 0.9981 0.9915 1.4172 1.3868 0.6755 0.7250 0.6547 0.8314 1.2163 0.8406 1.3073 1.2195 1.0818 1.1757 1.5247 1.6237 2.1223 1.4732 1.1616 0.9311 1.4755 1.3920 0.7598 0.7206 0.4923 0.7737 1.4443 1.2072 0.7938 1.1150 0.9238 0.8029 0.5562 0.7972 0.9130 1.0689 0.6489 0.4683 1.1763 0.9132 cetirizine 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 1.0376 0.9624 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 1.0000 0.4492 0.2332 0.2332 1.1191 1.4650 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.2332 0.4410 2.3034 0.2332 0.2332 C-glycosyltryptophan 0.9529 1.1941 0.9879 0.9241 1.1690 1.2620 0.6744 0.7038 0.6245 0.7154 1.1472 1.1581 0.9708 1.0570 1.0341 0.9631 1.1039 0.9739 1.2336 1.4447 0.9855 1.1113 1.6218 1.4196 0.7894 0.6604 1.0121 0.9430 0.7650 1.6241 0.7317 0.7177 0.9497 1.0477 1.1278 1.0976 1.0003 0.9310 1.0537 1.1445 0.9993 1.1415 1.2428 1.2036 0.9261 0.8952 0.8213 0.9619 1.0695 1.0824 0.8725 0.9222 1.3150 1.2291 1.0019 1.1843 0.8233 0.7816 0.8131 0.8111 0.8351 0.9197 0.9604 1.0503 0.9613 0.9997 1.0233 1.2194 1.1717 1.0723 chenodeoxycholate 1.9278 0.6022 0.3141 0.8465 0.5250 0.4391 1.9265 0.3141 0.8584 0.9338 1.7704 0.7739 0.3141 0.5609 0.9920 1.0462 1.6432 2.3662 1.0880 0.9094 15.8423 1.9713 0.6954 0.9375 1.1123 0.3141 1.4216 0.8612 0.3141 0.7127 1.0080 0.6874 2.4058 1.1751 1.5761 2.5020 1.0298 0.9586 0.8558 0.9417 4.4198 1.0903 0.7848 1.6547 0.9720 1.3117 2.2009 0.4790 0.6396 1.3140 1.3889 1.7435 2.2090 0.8238 1.1473 0.7435 1.0417 0.6517 1.3879 1.0676 0.6775 0.5194 0.5296 0.5142 4.5574 1.0280 1.2100 0.8042 0.6024 0.5936 cholate 7.9268 0.4261 0.1717 1.0452 2.6497 0.5061 1.2844 1.8786 0.6007 0.7116 1.2753 5.7293 0.4701 0.3112 0.3759 0.6726 1.8320 2.1511 0.7764 0.6558 74.9089 27.7472 0.8702 0.8197 5.7853 0.8344 0.5715 0.9548 0.1717 0.1717 0.4534 1.5012 25.4166 2.2321 6.1091 1.0568 0.9665 0.8524 1.0439 1.3743 35.6914 1.0821 2.5729 8.6797 0.4895 0.7651 12.1819 0.6026 0.7508 0.9005 0.7797 1.1810 3.7739 2.6727 0.7310 2.2693 1.0335 1.6219 0.7338 0.4396 1.2723 0.8671 0.6599 0.6770 23.5527 1.5393 0.6416 1.1402 0.4101 0.4490 cholesterol 1.4370 1.2753 0.8533 0.7249 0.8989 1.1577 0.8982 0.8761 1.0577 0.8409 0.9957 1.0272 1.4009 1.2642 0.8965 0.8278 1.2897 1.0758 0.7751 0.9277 1.0043 1.0266 1.3201 1.6676 1.0549 0.8106 0.8907 0.7157 0.7909 0.7677 0.9710 0.7058 1.0104 1.2004 1.1943 1.3011 1.2559 0.9049 0.7716 0.8830 1.3573 0.9064 1.1750 1.1783 1.2753 1.1775 1.3796 1.3376 1.0082 0.9090 1.3381 1.5402 0.7735 0.5899 0.5767 0.7275 1.4387 1.0035 0.9965 1.1260 0.8907 0.7640 0.8010 0.8157 1.0213 1.1108 0.8790 0.7441 1.0908 0.9446 choline 1.2716 0.9349 0.5491 0.9988 0.8985 1.1647 1.0838 0.8455 0.5512 0.8250 0.8818 0.9884 1.2520 1.2770 1.0438 0.9531 1.1547 1.3053 1.0012 1.2372 0.8598 0.7883 1.1963 1.1912 1.0747 0.7219 1.2061 0.9538 0.9323 0.7675 1.0241 0.9585 1.0113 1.1564 1.0148 0.8480 1.1219 0.8195 0.8576 1.0635 0.8371 0.9204 1.1087 0.8774 1.2184 1.1805 1.0553 1.0257 0.8651 1.1225 0.9601 0.9680 1.1323 1.0847 1.0731 1.1260 1.0612 0.9881 0.8750 0.7372 1.0119 0.8868 0.9250 0.9161 0.8875 0.9771 1.0881 0.8707 1.0711 1.1236 cinnamoylglycine 0.5251 1.0049 0.0501 0.0501 1.5424 4.7000 0.5632 0.5565 0.0501 0.0501 0.9951 1.0665 0.8012 0.8685 0.7469 0.4791 0.8685 0.1458 2.2487 1.7845 0.1426 0.4280 1.5462 0.9339 1.1537 0.9726 0.5544 0.8978 1.3624 4.5210 1.6423 1.0170 2.0561 2.7874 1.9788 1.5247 1.0078 0.6239 3.2533 2.0419 2.8517 1.7547 1.3854 1.7587 1.9028 1.0218 0.3101 0.4937 1.7077 0.9488 0.6160 0.4288 1.1680 1.7928 0.0619 0.0501 0.4200 0.7762 0.8317 1.1301 0.9592 0.7461 2.3830 2.0044 0.9922 1.0687 0.9277 1.6149 0.1229 0.3311 cis-4-decenoate (10:1n6)* 0.7674 1.1855 1.8080 2.1497 0.2266 0.9450 0.5363 1.1563 1.1316 2.2070 0.7645 1.5034 0.2104 0.6329 0.6139 0.5744 0.5484 0.9744 1.2857 0.8434 0.2468 0.9128 1.0256 0.8412 1.3122 1.5579 1.0914 1.7033 2.3297 0.8307 0.4599 0.5400 1.1824 1.2944 4.0445 3.6094 1.0153 1.3002 1.0436 0.8200 0.4715 0.7013 0.3840 0.9602 0.7409 1.7998 0.5578 0.6520 1.7784 0.5600 0.6547 1.5572 0.9194 0.9847 0.5875 1.7766 1.0677 1.6041 1.3695 0.7669 0.9608 1.2787 1.3285 2.3227 0.7450 1.7188 0.5433 1.4816 1.9013 2.0533 cis-4-decenoylcarnitine (C10:1) 1.0014 2.0890 1.0325 2.0399 0.2752 0.8632 0.5238 0.8901 1.1170 1.1311 1.1406 1.7001 0.5316 0.7401 0.6325 0.8320 0.8912 1.1814 1.2511 1.1728 0.3596 0.8632 0.9319 0.9986 0.9331 0.8100 2.9102 2.7019 1.2890 0.6369 0.5931 0.8105 1.5139 1.6127 5.5228 3.3616 0.7267 1.4845 1.0772 1.3546 0.6800 1.0300 0.3691 0.6987 1.1606 1.6658 0.4713 0.8924 0.7017 0.4574 1.1013 1.4434 0.8306 0.6875 1.3170 1.3415 1.4320 1.2475 1.2348 0.9198 0.9842 0.8431 0.8261 1.1518 0.5452 0.8135 1.0158 0.8330 1.1170 1.1274 citrate 0.9619 1.3294 1.1057 1.0902 0.9919 1.3297 0.8484 1.0159 1.0500 0.9888 0.8117 0.9735 0.8296 0.8843 1.2050 0.9484 0.7554 0.9944 1.4200 1.2169 0.8422 0.9632 1.2916 1.4748 0.9840 1.0056 1.0689 0.4677 1.0479 1.1515 0.7629 0.8292 1.0700 1.3071 1.0717 0.8389 1.0715 1.1605 0.9485 1.0526 0.9290 0.8587 0.9346 1.0002 0.9489 1.0410 0.9217 1.0006 1.1110 0.9153 0.9438 1.0035 0.9649 1.1013 0.8106 0.8979 0.7667 0.9200 0.9136 0.9154 1.1528 1.1544 1.1626 1.2344 0.9947 0.9998 1.0171 1.0576 1.1227 1.0438 citrulline 0.9923 1.1018 0.8329 0.9804 1.0275 1.2315 1.0036 0.8675 0.7548 0.8470 0.9964 0.9080 0.9716 1.2556 1.1174 1.2693 0.8988 0.9874 1.3390 1.2463 1.1383 1.2309 1.4292 1.4862 1.0100 0.9692 1.0625 1.1923 0.9047 0.7563 0.7906 0.9189 1.2989 1.1682 0.8982 0.9142 1.3030 1.1907 0.9404 1.2186 1.0754 1.1170 1.0000 0.9558 1.0700 1.0231 0.8288 0.8786 0.7288 1.1001 1.0949 0.9900 0.9490 0.9338 0.7539 0.9777 1.0061 0.8313 1.0629 0.9500 1.0000 0.7339 0.7428 0.7095 0.8804 1.0122 1.1676 1.0960 1.0125 1.2062 corticosterone 0.2152 0.4770 0.2152 0.7650 0.2152 0.2152 1.1442 1.0010 1.6936 1.9500 4.9825 3.0392 1.3613 0.8643 6.0648 2.8020 0.3927 1.6057 0.6616 0.8451 1.8998 4.6300 0.5770 1.6386 0.9990 0.3724 0.4388 0.2152 0.2152 0.5326 0.7911 1.4265 0.2152 0.2152 0.7566 0.8120 2.1994 1.4160 0.4277 0.5920 3.3801 0.7029 0.9928 0.9889 0.2648 0.2152 1.3284 3.0121 1.5671 5.2352 0.5565 0.6863 3.2584 0.3301 0.8928 1.8084 0.4039 1.0832 0.7059 2.0099 0.7979 3.7512 0.8450 0.8557 7.8278 6.3337 0.9711 1.0072 2.2475 2.7140 cortisol 0.6618 0.8796 0.8581 1.0065 0.6739 0.5655 1.2172 0.9935 2.0913 1.9425 1.8500 1.5660 1.7881 1.6195 1.7471 1.6412 1.2277 1.8198 0.9895 0.9018 1.0333 1.5607 0.8266 1.4344 0.8964 0.5996 0.8621 0.5385 0.7343 1.0279 0.7145 1.0524 0.7467 0.7534 1.0256 0.8764 1.8030 1.6152 0.6114 0.7375 1.2510 0.7015 0.9406 0.8983 0.4949 0.4251 1.5813 2.7116 2.1098 2.2047 0.8925 0.9182 1.3807 0.6036 1.0512 1.1725 0.7516 0.9743 0.8698 0.9645 1.1412 1.6379 0.9956 0.8170 2.9416 3.2502 0.8717 1.0044 1.7989 1.6419 cortisone 0.9260 1.0352 0.7632 0.7637 0.8417 0.6335 1.3763 1.2797 1.1229 1.3085 0.6966 0.8416 1.1180 0.9124 0.7694 0.7141 1.2109 1.0650 0.9751 1.1573 0.9291 0.9940 1.0665 1.2760 0.9636 0.8070 1.0060 0.7166 1.1944 1.2134 1.2530 1.1171 0.8131 0.6363 1.0615 1.0069 1.2221 1.0753 1.1870 1.2001 0.8159 0.8317 0.8698 0.8915 0.6569 0.6746 1.0702 1.1789 1.1637 0.9384 0.7712 0.7236 1.0915 0.8322 1.0318 1.0919 0.7684 0.8571 0.9703 1.0924 1.2697 1.2566 1.1935 1.0926 1.7761 0.9896 0.7782 1.0104 0.9123 0.7874 creatine 1.6722 0.8552 0.9455 0.9157 0.5921 0.7762 1.6287 1.7219 1.7488 1.3355 1.6844 0.9562 1.6116 1.3625 0.8910 0.7711 2.5094 2.0224 0.4381 0.5049 1.0438 0.6393 1.5279 1.5500 0.9519 0.6446 1.6555 0.7879 0.7230 0.5936 2.0363 2.2382 1.1434 0.8392 0.8245 1.2807 2.8452 0.9721 0.8487 0.5360 2.4665 3.4379 1.3637 0.9738 1.2854 1.6584 1.5565 1.1824 3.5847 1.9256 0.9768 1.3207 1.6832 0.7631 0.5837 0.8411 1.2056 1.0093 0.7693 0.7685 0.8753 0.6177 0.8449 1.1628 0.9079 0.6653 1.2486 1.0884 0.9792 0.9907 creatinine 1.0110 1.0362 0.8519 0.9485 0.9423 0.9611 0.8862 0.8729 0.8552 0.9139 1.0170 1.0562 0.9133 0.9459 1.0298 0.9902 0.9444 0.9702 1.0784 1.0585 0.9981 0.9788 1.0460 1.0281 0.9352 0.9244 1.1926 1.1468 1.0019 1.0295 0.9833 1.0510 1.1551 1.1429 1.1502 1.1196 1.0390 1.0190 0.9879 1.0327 0.8520 0.8609 0.9350 0.9500 1.0447 0.9638 0.9939 1.0110 1.0434 0.9151 0.9477 0.9656 1.4234 1.2703 1.1351 1.0847 0.9808 0.9889 0.9963 1.0047 0.9876 1.0037 1.0521 1.2391 0.9509 0.9355 0.9459 1.0069 1.0555 1.0461 cys-gly, oxidized 1.2327 1.3694 0.6237 0.6876 1.0598 1.0077 0.7651 0.7479 0.5892 0.6988 1.0000 0.8236 0.8339 1.0393 1.3282 0.8999 0.9702 0.9949 1.7108 1.7623 0.9785 1.1916 1.0000 1.0900 0.4943 0.4110 1.1641 0.9129 1.0247 1.0134 1.0295 1.0748 0.8439 1.5036 1.1097 0.8216 0.8133 0.9849 0.8098 0.7666 0.8610 0.7585 0.6005 0.5635 1.9753 1.6037 0.9395 0.9942 0.8759 0.7591 1.0699 1.3864 1.9011 1.5583 1.1094 1.0058 0.7373 0.7679 1.3395 1.1964 0.7350 0.7851 1.1690 1.0286 1.1567 1.2803 1.3977 1.6318 0.9220 1.0584 cysteine 0.7482 0.9201 1.1374 0.9622 1.3881 1.0571 0.9128 0.9428 0.5151 0.7414 1.0024 0.9782 1.1919 1.0177 1.0960 1.0912 0.7409 0.9995 0.7568 0.8342 1.1280 1.0005 1.0570 1.0061 1.1134 0.9954 1.1417 1.4874 0.9007 0.9517 1.0683 0.8402 0.9712 0.7865 1.2495 1.4034 0.9685 0.9289 0.9907 1.1531 1.0751 0.9327 1.1982 1.1542 0.9658 1.0040 0.8145 1.0560 1.0412 1.1833 0.8967 0.9557 0.7834 0.8196 1.6694 0.8859 1.1850 1.0980 1.0424 0.7471 1.0389 1.0073 0.9479 0.9729 1.0567 1.0735 1.1893 0.9960 0.9238 0.8912 cysteine s-sulfate 1.7810 0.8934 1.2526 0.7559 1.1179 1.3654 1.9127 1.0354 1.0355 1.0103 1.0000 0.3533 0.4528 0.6719 0.6816 0.5044 0.8838 0.4957 1.5238 0.8612 0.3762 0.3533 0.6924 1.0868 0.9519 0.5455 2.4996 6.7764 0.6291 0.3751 0.8393 1.3178 2.1557 1.3527 1.4203 2.1502 0.9532 0.5992 1.0223 1.1034 0.5335 0.5608 0.7325 0.6819 0.5788 0.7511 1.0407 1.5228 1.0218 1.3791 0.9423 1.2644 0.9947 1.0284 1.4634 0.8412 1.2315 1.1178 1.0530 0.8746 1.1676 0.7724 0.9293 0.8107 0.8539 1.1985 1.0053 1.0804 1.3049 0.7242 cysteine-glutathione disulfide 1.4550 1.0824 1.1619 1.1012 1.1228 1.0182 0.8545 0.7849 0.9568 0.8343 0.7496 0.7260 0.8053 0.8302 1.2327 0.8242 1.8786 1.0188 1.3636 1.1952 0.9618 0.9898 1.5995 1.2416 0.8684 0.5640 1.2749 3.8385 0.8539 0.6501 0.8088 1.0015 0.9985 1.5159 1.0508 0.8951 1.8522 1.6126 1.0434 1.1759 1.4552 1.2465 0.9435 0.5520 1.4260 1.2959 1.0158 1.3460 0.9574 0.8329 0.8303 1.1499 1.0725 0.9965 0.7165 0.9099 0.7902 0.8256 0.7680 0.3233 0.9719 0.8609 1.2281 0.9076 0.8747 1.1048 0.9053 1.0035 1.3921 1.3771 cysteinylglycine 1.1101 1.3093 0.4408 0.9361 0.5465 1.0510 1.2502 0.8453 0.3690 0.8813 1.1026 0.9988 0.6496 0.3184 1.1723 0.9250 0.4969 0.7341 1.3496 1.0012 1.3200 1.0759 1.1349 1.0285 1.0581 0.3864 1.2152 3.1989 0.5165 1.2056 0.7908 1.4423 0.5318 0.6961 0.9840 1.0669 0.7587 0.7383 1.0425 0.9387 0.9950 0.6576 0.7668 0.7219 1.0805 1.2628 0.6847 1.1918 0.9372 0.8176 1.0335 1.2370 1.1837 1.3866 1.2405 0.7363 1.0050 1.0907 1.1256 0.6679 0.9807 0.7274 0.9691 0.8832 1.2080 1.6587 1.1244 1.6482 1.1263 0.8891 cysteinylglycine disulfide* 1.2030 1.2788 0.7276 0.7040 1.1554 1.1227 0.8238 0.8378 0.6464 0.7608 1.0223 1.0007 0.9258 0.9993 1.1928 1.0739 1.0694 1.0650 1.1600 1.2246 0.8841 0.8600 1.0826 0.9578 0.7736 0.6706 1.1191 0.8202 0.9383 0.8135 1.0816 0.9961 0.9750 1.3248 1.3077 1.0646 1.0690 0.9675 0.7506 0.8192 0.9488 1.0006 0.8274 0.8406 1.3592 1.1377 0.8964 1.0148 0.9030 0.8577 0.9386 1.0621 1.2501 1.0804 1.0941 1.1909 0.9144 0.9248 1.1829 1.0862 0.9570 0.8665 0.9994 1.1255 0.9829 1.0595 1.1343 1.1535 0.9897 1.1228 cystine 0.9894 0.9057 0.6780 0.9247 1.2147 1.2722 1.0654 1.1390 0.7535 0.8563 1.3982 1.2432 1.0139 0.9335 0.9341 1.1312 0.8104 1.0330 0.7449 0.7476 1.0792 0.7788 1.2424 1.0106 1.2286 1.2008 0.9604 0.0969 0.8049 0.9275 1.0360 1.0782 0.9229 1.0569 1.5322 0.9360 1.1737 0.8266 0.8786 0.9342 1.0764 0.8977 0.9152 1.2215 1.0770 0.7261 1.0377 1.0675 1.0624 0.9868 0.9971 1.0029 0.9263 0.7065 1.2054 1.4783 1.2585 1.2162 1.0759 1.1850 0.9326 0.6933 1.0296 1.3144 0.8391 1.0118 0.9372 0.7224 0.9673 0.7718 cytidine 0.7780 1.3233 0.7969 1.2412 2.1173 1.2548 0.5415 0.5164 0.9990 1.7960 1.0010 1.2621 0.5873 0.5044 0.4106 0.8985 0.5373 3.1142 1.4274 1.2591 1.5625 1.9944 1.9273 1.8410 0.5607 0.4178 1.8491 1.4112 0.4857 0.5598 0.9127 2.1468 0.2930 0.7290 0.8490 2.8064 0.2930 5.4772 0.5219 1.1001 4.4521 0.7882 0.2930 0.6321 0.2930 0.2930 0.2930 0.2930 0.2930 0.2930 0.2930 0.2930 0.2930 0.2930 0.2930 0.6983 0.2930 0.2930 0.2930 0.2930 0.2930 0.2930 0.2930 0.2930 0.2930 0.2930 0.2930 0.8999 4.7262 2.2245 decanoylcarnitine (C10) 0.9736 2.0292 0.7183 2.1293 0.3183 1.0513 0.5724 0.8056 0.9832 0.9904 1.1310 2.0946 0.2052 0.5475 0.4368 0.8091 0.5376 1.0197 1.0749 1.0096 0.2950 1.0897 0.9885 1.0852 1.0519 0.9734 1.9924 1.8342 1.2234 0.4807 0.4331 0.6006 1.8380 1.4894 4.1621 2.0410 1.1111 1.5966 1.0389 1.1242 0.6091 0.8132 0.3836 0.8481 1.2170 2.1376 0.3001 0.6966 1.3292 0.2965 0.6871 1.1192 0.7545 0.4718 0.8467 1.1222 1.0792 1.1453 1.0238 0.6163 0.7765 0.9762 0.7536 0.8404 0.3976 1.3142 1.3327 1.5186 1.9167 1.6074 dehydroepiandrosterone sulfate (DHEA-S) 0.6067 0.7291 1.2836 1.1357 0.7000 0.8207 0.8267 0.6839 0.7491 0.8869 2.1994 2.4174 0.9185 0.7707 2.3879 2.2621 0.8191 0.7752 1.2571 1.2169 1.1082 1.5331 1.0189 0.8977 0.8325 0.7418 1.3704 1.2359 0.9060 1.0491 1.0921 0.9761 0.9811 1.0324 1.6567 1.9864 0.8329 0.7455 1.3956 1.5385 0.9785 1.1371 1.3451 1.5479 0.5690 0.6614 1.1463 0.9663 1.1245 0.6318 0.5535 0.6248 1.0135 0.9636 1.1859 1.1893 0.9250 0.8809 1.3852 1.0763 0.7462 0.7068 1.1059 1.1994 0.7202 0.5025 1.4989 1.8677 0.9947 1.0053 delta-CEHC 1.3642 1.4064 0.9752 1.0246 0.9703 1.2542 0.7253 1.4380 0.3111 1.2990 2.9838 1.1932 0.8441 0.3111 3.0330 1.5796 0.7142 0.3111 0.8509 0.6221 0.9731 1.6952 0.7834 0.6413 1.5673 0.4128 1.6245 0.6469 2.1299 0.5678 0.7347 0.9481 1.6047 0.9754 1.9903 1.6163 0.8859 0.6963 0.5986 0.9863 1.7538 0.5460 3.7172 1.7787 0.9996 0.4592 0.6651 0.5831 0.8059 1.3484 1.5988 0.8002 3.5366 1.8723 2.3601 0.9088 1.4688 0.8199 0.4811 0.7540 2.7212 1.0910 1.0406 1.2964 6.1174 1.8111 1.6225 1.0004 0.5610 0.6452 deoxycarnitine 1.4780 1.2121 0.9059 1.0577 0.9902 1.0064 0.8192 0.8257 0.9422 0.7069 0.9227 0.9693 0.7521 0.6602 1.2074 1.1521 0.9289 0.8455 1.5017 1.2064 0.9458 0.6834 1.8264 1.7499 1.2202 0.9936 1.4393 1.2911 1.1190 0.8096 0.9793 0.9218 1.5057 1.5281 1.5191 1.2570 1.0768 0.9995 1.0563 0.9193 1.0018 1.1401 1.0368 0.8080 1.1849 1.0784 1.0407 0.8866 0.9653 0.6669 1.0403 0.9457 1.3886 1.2291 1.0912 1.0351 0.9393 0.8705 0.7881 0.5124 0.9751 0.8176 1.1599 1.0005 0.8406 0.8961 0.9397 0.9456 1.2867 1.0883 deoxycholate 1.6149 0.6120 0.3335 0.4728 1.2895 0.5652 2.1010 0.9863 0.5072 0.3399 2.5658 0.8970 1.0546 1.3491 1.3034 2.7312 2.2398 1.6633 2.0331 1.7846 4.4914 0.9480 0.2980 0.2873 0.7834 0.2074 0.7928 0.9235 0.3650 0.5997 0.9504 1.6948 2.3294 1.0137 1.4530 2.1160 1.4303 1.4251 0.9707 0.7315 6.2266 1.3102 0.5461 0.8523 2.3429 2.0941 5.7147 1.1348 0.7424 1.1219 1.1960 0.8313 1.1019 0.7263 1.9876 0.8343 1.6261 0.9588 0.8939 0.9388 0.7327 0.5454 0.3508 0.3816 3.3793 1.9643 1.2326 1.0293 0.7433 0.7216 dihomolinoleate (20:2n6) 0.5112 0.9478 2.4980 1.0311 0.3820 1.8365 0.5934 0.9808 1.6471 3.1881 0.4248 1.5042 0.5140 1.4869 0.9857 0.7154 0.9828 1.4452 1.6940 0.9982 0.4569 1.3191 2.1163 1.3227 0.9857 0.8529 0.6896 1.5554 2.4824 1.0347 0.6344 0.4042 1.0018 0.8679 1.2182 1.6638 1.7458 1.1297 1.9972 1.0144 0.3297 0.9236 0.5968 1.1471 1.1768 1.7702 0.7303 0.5517 2.1255 1.5713 0.4730 0.9486 1.1294 0.9440 0.3222 0.8239 0.6495 0.9721 1.1338 0.8068 0.3172 0.5556 0.9883 1.6539 0.8252 1.3436 1.2426 3.4553 1.4983 1.0117 dihomolinolenate (20:3n3 or 3n6) 0.5661 0.9910 2.3058 0.9987 0.5967 1.9168 0.8064 0.9195 1.1278 2.2737 0.7266 1.4279 0.8363 1.4740 1.0317 0.7400 0.9675 1.4948 1.4244 1.0662 0.8782 1.7279 1.8218 1.1112 0.9585 0.7738 0.6369 1.2869 2.4779 1.0013 0.6626 0.4115 1.2151 0.9666 0.9860 1.2857 1.6569 1.1325 1.5269 0.8484 0.4744 1.1323 0.6215 1.0755 1.5241 1.7970 0.9180 0.6413 1.7463 1.2475 0.5461 0.9026 0.9746 0.7316 0.3719 0.7685 0.8789 1.2461 1.0254 0.7196 0.3773 0.5099 0.8180 1.3430 1.0755 1.3887 1.1565 3.0491 1.1489 0.9559 dihomo-linolenoylcarnitine (C20:3n3 or 6)* 0.8270 0.7423 1.4466 0.9757 1.0058 1.2216 0.8484 0.8220 0.4747 0.5994 1.7870 1.6943 0.9942 1.5558 0.7945 0.7036 1.1744 1.0534 1.0085 1.2735 1.6017 1.8775 1.1167 1.0924 1.3920 1.1465 0.9045 0.9487 0.9442 0.6064 0.9009 0.7201 0.8742 1.1237 1.0334 0.7735 0.4747 0.4747 1.0045 0.4747 0.4747 0.4747 0.4747 1.1740 1.3438 1.1946 0.4747 0.4747 0.4747 0.4747 0.4747 0.6893 1.0806 0.6701 0.4747 0.4747 0.7796 0.9955 0.4747 0.4747 0.8109 0.4747 0.4747 0.4747 0.4747 0.4747 0.4747 0.4747 0.4747 0.4747 dihomo-linolenoyl-choline 0.4791 0.4791 0.4791 0.4791 0.9079 0.4791 1.7131 0.4791 0.4791 0.4791 1.9111 0.5278 2.4062 2.8265 0.8969 1.0000 0.8080 1.0284 0.6647 1.6420 2.4908 1.6435 0.8205 0.6926 0.4791 0.4791 0.4791 0.4791 0.4791 0.4791 1.1925 0.8872 0.8974 2.0253 0.8768 0.4791 0.4791 0.4791 0.4791 0.4791 0.6324 1.5561 0.7478 0.6043 1.1293 0.4791 1.5883 1.3772 0.4791 0.4791 0.4791 0.4791 0.4791 0.4791 0.4791 0.4791 2.7642 2.0207 0.4791 0.4791 0.4791 0.4791 0.4791 0.4791 0.8707 0.5950 0.4791 0.4791 0.4791 0.4791 dihydrocaffeate sulfate (2) 0.3840 0.8968 0.4608 1.4487 1.0341 0.6563 2.8509 0.3388 1.4863 1.9429 0.7741 0.4447 1.4322 0.3472 0.3310 0.9659 1.3860 2.8835 6.9807 2.6418 1.1339 1.9117 0.7720 1.0452 0.1091 0.3846 0.5337 1.1445 0.2425 0.9422 1.1030 0.6283 1.3570 0.6544 1.7959 2.2120 2.1362 1.4258 2.4113 2.4719 1.1242 0.4599 1.9310 0.9788 0.8068 3.2021 1.6856 0.6612 0.6228 0.8908 0.9356 2.4326 1.4104 0.5030 1.5968 0.6702 0.9936 0.9335 0.3082 1.0064 2.3670 2.6674 2.8070 1.7975 0.1789 0.4654 0.0952 0.1757 0.9006 1.3361 dihydroferulate 0.2984 0.9364 0.2903 2.8092 0.5384 0.2903 0.2903 0.2903 0.9931 3.3967 0.6319 1.6517 1.8104 0.2903 0.9127 1.9962 0.6007 1.1025 3.5967 2.1387 0.9244 1.4480 0.6749 1.8683 0.5655 0.2903 1.5824 0.2903 0.2903 0.2903 0.7844 1.0069 0.8844 0.4046 1.3041 1.1826 0.6761 4.9955 2.5685 0.4238 0.9888 0.5947 0.8123 0.2903 0.2903 1.4049 1.0112 0.5160 0.2903 2.5744 0.5570 1.8085 0.2903 0.2903 1.8373 0.9406 0.2903 0.9365 0.2903 0.2903 7.7204 6.5268 0.3536 0.4820 13.1945 1.7907 0.2903 0.2903 0.2903 0.2903 dihydroorotate 1.4204 1.5373 0.8324 0.8609 0.8255 1.2217 0.6901 0.8907 0.5990 0.7577 1.3193 1.2061 1.1745 1.2454 1.0604 1.3839 0.9735 0.9843 1.0349 0.8617 1.5575 1.0601 0.9144 1.0157 0.6834 0.5794 1.2933 0.8873 0.6089 0.5337 0.8087 0.7119 1.2297 1.3663 2.0692 2.0499 0.9869 0.9834 1.6322 1.4935 0.9799 1.0916 1.0934 1.2645 0.9124 1.1943 1.0131 0.9573 0.9167 0.7833 0.8039 1.0228 0.8804 0.6866 1.1363 1.2687 0.9673 0.8795 0.6588 0.5338 1.2650 0.9386 1.0464 1.3715 1.3285 1.3106 0.8474 0.9746 1.1574 1.3355 dimethyl sulfone 0.3823 0.5353 0.3823 0.8888 1.3112 0.9935 2.2833 73.0624 0.5281 0.5853 0.8919 1.1255 1.2311 1.0124 1.9996 3.6706 0.3823 0.4675 0.8357 1.5401 1.5069 1.3385 0.5336 0.9413 0.6248 0.7206 0.3823 1.3080 0.3905 1.0065 0.6537 1.5322 1.4828 1.6105 0.8818 0.7962 0.5812 0.9381 2.0972 1.4991 1.1236 11.2595 0.9791 1.2352 1.8790 2.3220 10.1448 1.3984 0.5469 0.7790 0.6504 1.0600 0.8406 0.5791 1.4996 1.2301 0.6751 0.7886 0.5159 0.7842 0.7744 1.0209 1.6961 1.4462 2.0505 2.2709 0.6276 0.4579 0.3823 0.4965 dimethylarginine (ADMA + SDMA) 1.0028 1.0991 0.8390 0.8963 1.1514 1.2010 0.7905 0.8024 0.6274 0.7300 0.8779 0.9812 1.0624 1.1203 0.9898 0.9940 1.0522 1.0835 1.2367 1.3294 0.9148 0.8293 1.2278 1.2302 0.8371 0.7711 1.0306 1.0284 0.9042 0.9638 0.9972 0.9922 1.0080 1.1707 1.1563 1.1602 1.0495 0.8381 0.8116 1.0007 0.9703 1.0108 1.0992 1.1027 1.2047 1.0762 0.9072 1.0145 0.8945 0.9993 0.8619 1.0127 1.1368 1.0417 0.9805 1.1416 0.7726 0.7857 0.9443 0.9372 1.0042 0.8615 0.8757 1.0528 0.8966 0.9177 1.1123 1.0405 1.0816 0.9469 dimethylglycine 1.1129 1.1488 0.7481 1.0468 0.6609 0.9995 0.7815 0.9874 0.6688 1.0005 1.0641 1.0802 1.2539 1.5085 1.0178 1.0019 0.8851 1.3479 0.8764 0.9705 0.7755 0.8489 1.3122 1.3345 0.9845 0.8014 1.2809 0.9613 0.5168 0.5322 0.9067 1.0924 1.2505 1.1376 0.8715 1.0809 0.9923 0.8655 0.8498 1.0094 1.2012 1.4368 0.9409 1.1225 0.9049 0.9865 0.7927 0.9283 1.4374 0.8944 0.8593 1.2214 1.2763 1.2225 1.1403 1.0596 0.9656 0.8973 1.0613 1.3228 0.8907 1.0077 1.0405 1.3565 0.7077 0.7891 0.6582 0.6969 1.4128 1.3194 docosadienoate (22:2n6) 0.5588 0.9339 1.9279 0.9090 0.3438 1.6840 0.7287 1.0106 1.6948 2.2869 0.5600 1.5224 0.7866 1.5304 0.9894 0.5925 1.0113 1.2391 1.4029 1.0107 0.4524 1.1200 1.7293 1.3299 0.9159 0.8477 0.9327 1.2836 1.8781 0.9810 0.5662 0.3782 0.8359 0.8451 1.1844 1.3046 1.5837 1.0045 1.5729 0.9737 0.4160 1.0213 0.6337 1.1637 1.3283 1.6611 0.7586 0.6916 1.8773 1.2234 0.5219 0.8720 1.1553 0.9955 0.3099 0.7830 0.6747 0.7680 1.1427 0.7880 0.3577 0.6203 0.8942 1.3693 0.8718 1.1682 1.4771 3.1267 1.3997 1.1077 docosadioate (C22-DC) 0.2638 0.2638 1.0321 0.2638 1.2486 1.1116 0.2638 0.2638 0.9679 0.2638 1.1555 0.2638 2.7187 0.4688 1.4064 0.2638 3.1061 0.2638 0.9198 0.6494 0.8555 0.2638 0.8756 0.7954 0.5933 0.2638 1.0352 0.2638 0.2638 0.2638 0.2638 1.0970 0.9442 0.2638 1.0726 0.2638 0.7563 0.7744 2.9096 0.7192 1.9278 0.5505 1.1115 0.6160 1.9853 0.8218 0.6560 0.4197 0.7733 0.9781 1.2568 0.4914 1.4531 2.1122 0.5975 0.7114 1.1721 0.6057 1.3797 0.6861 3.0461 1.3382 2.9266 1.0219 1.7153 0.8468 1.2961 2.4285 1.1669 0.6879 docosahexaenoate (DHA; 22:6n3) 0.8315 1.3791 1.4510 0.7205 0.7995 2.1499 0.7296 0.8007 1.5025 2.8765 0.5508 1.0286 1.0643 1.3782 0.7337 0.4823 0.8776 1.2079 1.2484 0.8395 1.0021 1.9230 2.8341 1.6523 1.3503 0.9603 0.6103 1.0989 2.1459 0.7784 0.9797 0.6586 0.9979 0.9323 0.9893 1.1149 2.1699 1.3366 1.1579 0.6413 0.6595 1.7585 0.5700 0.9366 2.1891 1.9824 0.8345 0.6189 1.5717 0.8970 0.6999 1.0645 0.6899 0.4582 0.3770 0.5697 1.3236 1.6576 1.8181 1.0600 0.4926 0.6412 0.6371 1.1330 0.8471 1.0305 0.9695 2.9611 1.7991 1.3777 docosahexaenoylcholine 0.3397 0.3397 0.3397 0.5019 0.9552 0.6065 1.3390 0.5415 0.3397 0.4312 1.2647 0.8591 2.8982 2.8999 0.5741 0.8660 0.7368 1.3109 0.5081 1.2880 2.2537 1.7354 1.4772 1.3986 1.0448 0.5877 0.3397 0.3397 0.4554 0.4912 1.7063 1.5335 0.8009 2.1509 1.2274 0.3397 0.5103 0.6132 0.3397 0.3397 0.6245 2.9911 0.6005 0.4383 1.4666 0.3397 1.0617 0.9383 0.3397 0.3397 0.9178 1.0962 0.3397 0.3397 0.3397 0.3397 3.4818 2.8971 1.2932 1.1364 0.3397 0.3397 0.3397 0.3397 0.3397 0.3397 0.3397 0.3397 0.3397 0.5111 docosapentaenoate (DPA; 22:5n3) 0.6713 1.3362 2.4782 0.9554 0.8543 2.6274 0.6706 0.9999 1.0854 2.3326 0.5665 1.4833 0.5088 0.8946 1.1967 0.6668 0.6811 1.0049 1.5563 0.8619 0.7438 2.1480 2.8617 1.5784 1.2174 0.8853 0.6178 1.3009 3.7932 1.2636 0.7053 0.4356 0.9770 0.9023 1.0001 1.3188 1.7553 1.0152 1.3280 0.6686 0.5317 1.3187 0.6018 1.0047 2.0502 2.8435 0.6318 0.4126 1.4916 0.9197 0.5627 1.0741 0.9953 0.7705 0.3372 0.6271 1.1482 1.5250 1.3441 0.6689 0.4280 0.6052 0.8117 1.3738 0.9019 1.1682 1.4819 4.5447 1.4273 0.9941 docosapentaenoate (n6 DPA; 22:5n6) 0.7297 1.3087 2.0752 0.9460 0.5901 1.5192 0.7422 0.9318 1.1430 1.8621 0.8945 1.7171 0.8928 1.4182 0.8062 0.5398 0.8318 1.4085 1.2571 0.9518 0.8759 1.9081 1.6055 1.0130 1.5366 1.0298 0.8404 1.3645 2.1066 0.7189 0.6116 0.3290 1.0745 0.9264 1.1282 0.9870 1.6881 1.1210 0.8613 0.4945 0.3389 0.7608 0.7418 1.3286 1.5904 1.7123 1.8046 1.1810 2.0151 1.1091 0.6676 1.0385 0.9516 0.6364 0.5019 0.9064 0.6238 0.8426 0.9812 0.5896 0.2919 0.4393 0.7164 1.2800 1.0574 1.3949 1.1971 3.6987 1.5054 1.0188 dodecadienoate (12:2)* 0.7136 1.3738 1.7368 1.2178 0.1737 0.7688 0.5444 1.0196 1.3199 2.1627 0.8101 0.9164 0.4346 0.8953 0.8413 0.9721 0.8220 1.1358 2.6711 1.8498 0.4415 1.3704 1.1054 0.9804 1.5811 1.6661 1.0285 1.6542 1.6780 0.6810 0.5266 0.7361 0.6119 0.7921 1.6326 1.4630 0.8200 0.9444 1.0536 0.9353 0.8146 0.8995 0.7521 1.7157 1.0168 1.7669 0.5349 0.6410 1.5592 0.5227 0.8167 1.2855 1.2847 1.3684 0.5827 1.2346 0.6426 1.0907 1.7435 1.0344 0.8224 0.9832 0.8305 1.3620 0.6781 1.4302 0.8867 2.0584 1.7368 1.9185 dodecanedioate (C12) 1.0067 1.0459 3.3800 1.8639 1.0467 2.5078 0.7598 0.4234 0.7238 0.8892 1.1050 1.0684 0.5551 0.6500 0.9169 0.9427 0.9130 1.0731 1.6595 1.1979 0.7503 1.1696 1.1946 1.0124 1.1811 0.9012 0.5768 1.4308 0.7489 0.8067 0.6212 0.7128 0.9830 1.2914 1.2482 0.9933 1.1457 1.2264 1.7138 1.1314 1.7032 1.0249 1.2392 1.4605 0.9751 2.4718 0.6839 0.4094 2.2444 0.6113 0.6428 0.5799 1.1784 1.4789 0.5347 0.8131 0.4471 0.5033 0.6548 0.5947 0.7460 0.7758 0.8235 1.6980 0.7891 1.4481 0.9704 3.9191 2.3108 1.5658 dodecenedioate (C12:1-DC)* 0.8336 2.2171 5.6117 2.6805 0.1868 1.8541 0.5552 1.0768 0.8603 1.2687 0.4729 0.7299 0.4455 0.1868 1.2045 0.8320 0.2966 1.0096 2.8846 1.0974 0.4913 1.2350 0.9915 0.7964 1.0487 0.8458 0.6706 2.3555 1.0000 0.1868 0.1868 0.1868 0.9548 0.9024 1.3881 1.3638 0.8086 1.3009 2.9344 1.4074 1.0524 0.9754 1.3381 2.5330 0.9993 3.2893 0.3057 0.3697 3.9170 0.6609 1.3690 0.9703 1.8580 1.0007 0.4673 0.9172 0.1868 0.3996 1.0496 0.6944 0.2639 0.7648 0.5878 2.2068 0.6984 0.8814 1.5577 5.2713 3.2906 1.3236 dopamine 3-O-sulfate 1.0267 0.8106 1.1088 0.8674 7.7366 1.0412 0.8799 0.7386 0.9214 1.2280 0.5767 0.4710 1.3730 0.7732 1.3880 0.8692 1.1213 0.9471 1.1933 0.9656 8.4453 1.9270 0.6236 0.2692 1.0286 0.7924 1.0679 0.9733 0.4748 1.1222 1.8657 1.6954 1.8729 0.8738 1.2690 0.9668 1.4881 1.4083 2.0338 0.9114 1.4215 0.5001 0.7877 0.5695 0.8460 0.6088 0.9436 0.7856 0.9092 0.9956 1.3606 1.2431 1.5675 1.5280 1.4419 1.4358 0.7158 0.6054 1.0256 1.0044 0.6979 0.5129 1.3510 1.4964 0.9838 0.7145 0.9779 2.0145 1.5517 1.1648 ectoine 0.8305 0.7722 1.1350 0.5162 0.2923 1.0742 1.0864 0.1768 0.8001 1.2881 2.0354 0.5103 0.6247 0.9682 1.0771 3.1426 0.7553 0.4692 2.1169 2.6635 1.4454 0.2217 3.0891 1.0318 0.2614 0.8083 1.7236 1.5604 1.0360 0.9446 2.6095 0.8869 0.6205 1.5250 0.3772 1.6211 1.5136 0.5793 0.9828 0.1768 0.1768 0.2734 0.4649 0.1768 0.4217 0.1768 1.7009 0.7597 1.1826 0.6667 0.9098 0.1768 2.7784 1.0172 2.1892 1.0886 1.6721 0.1768 1.3541 0.1768 0.6179 0.1768 0.1768 0.1768 1.9416 0.4196 2.2301 0.7301 1.0230 0.8912 EDTA 1.2054 1.4174 1.2116 0.7161 0.5354 1.1092 1.0962 0.8259 0.9706 1.0239 0.7989 0.9850 0.9114 1.0059 1.2727 0.8214 1.2684 1.2219 1.1833 0.9952 0.9245 1.1368 1.1037 1.3089 0.7655 0.4038 1.4602 4.0118 0.9038 1.0048 0.7889 0.5437 0.8322 0.9240 0.9774 1.2265 1.1813 1.0150 0.9970 1.0788 0.9792 0.8273 1.0402 0.9206 0.9919 1.1888 0.9725 1.1919 0.9907 1.3825 0.9700 1.0306 0.8746 1.0040 0.9921 0.9913 1.0262 0.9754 1.0030 0.8565 0.9495 1.0367 1.1367 0.8892 1.0095 0.9704 1.2060 0.9725 1.0754 1.0472 eicosanedioate (C20-DC) 0.9194 0.9965 1.3842 0.8369 0.8804 0.6719 1.0387 0.4963 0.8991 0.8739 1.3668 0.9500 1.8302 0.8844 1.1940 0.4739 2.3238 1.0035 1.3140 0.9614 0.7129 0.5014 1.1585 1.0610 1.2773 0.8395 1.6857 1.3485 1.5761 0.8324 1.6000 1.5474 0.5133 0.6159 2.0780 1.0957 0.8644 0.6928 2.6406 1.0303 2.2994 0.8835 0.8533 0.8683 1.9710 1.1318 0.6652 0.6342 0.7342 0.6391 1.4757 0.7959 1.7382 2.0973 0.4945 0.7835 1.5388 0.8936 1.7750 0.8946 2.9185 1.2734 2.9449 1.1294 1.2286 0.9697 1.3344 1.5491 0.6126 0.5019 eicosapentaenoate (EPA; 20:5n3) 0.7326 1.5079 2.0558 0.8805 0.9987 4.0509 0.7759 0.9095 1.3168 2.5583 0.7442 1.1716 0.9157 0.8356 1.2995 0.8251 0.6688 0.8062 1.1600 0.7918 0.9624 1.7875 4.1171 1.9545 1.0968 0.7525 0.6065 1.0569 2.7452 1.1684 0.6392 0.4191 1.3227 1.0013 0.9467 1.0565 1.8606 1.2642 1.0682 0.5462 0.7476 1.7594 0.6276 0.9520 2.2295 2.9751 0.6666 0.4519 1.4346 0.8569 0.5914 1.3351 0.7203 0.7031 0.3365 0.5586 2.3030 2.2859 1.6985 0.8270 0.6110 0.6620 0.7530 1.2121 0.8321 1.0822 1.5862 3.8836 1.1053 1.0480 eicosenedioate (C20:1-DC)* 1.8679 1.6896 1.6739 1.0234 0.6050 0.7711 0.8621 0.7233 0.8661 0.8992 0.9905 0.9017 1.8646 0.4679 0.8183 0.8398 1.6231 0.9317 0.3833 0.4716 0.9310 0.8962 1.0095 1.0589 0.9367 0.3239 2.0689 1.6215 1.7735 1.1842 1.3509 1.4590 1.0179 1.0182 3.0054 1.9103 0.8975 0.7397 1.1774 0.9625 0.4918 0.6084 1.0578 1.0059 0.8975 0.4959 0.5619 0.6139 0.4432 0.6260 1.4030 1.1941 1.7781 1.6738 0.9941 1.0315 1.6052 1.3472 1.2456 0.9811 1.8046 1.1254 1.2802 1.1228 1.6548 1.3268 0.7991 0.9035 0.8365 0.7501 eicosenoate (20:1n9 or 1n11) 0.4239 0.8689 2.1063 1.0073 0.3646 2.4065 0.4547 0.9128 1.7244 3.1859 0.3924 1.7899 0.3686 1.6662 0.9927 0.9356 0.7672 1.3945 1.9767 1.0998 0.3942 1.3527 2.8213 1.9208 0.9352 0.9010 0.5591 1.1540 2.1718 0.9867 0.5224 0.3798 1.3759 1.2322 0.8984 1.2530 1.7991 1.2631 2.4355 1.2393 0.3403 1.0343 0.6544 1.2708 1.1039 2.0229 0.7575 0.5455 2.1347 1.7536 0.3999 0.8491 1.0170 0.9538 0.2588 0.8820 0.5494 0.7860 0.9830 0.7667 0.3281 0.6622 0.9809 1.4786 0.5783 1.1473 1.2956 3.1492 1.9049 1.2483 epiandrosterone sulfate 0.7964 0.9231 1.7081 1.3961 0.7303 0.6953 0.9254 0.9235 0.5861 0.7427 5.0870 6.8263 1.2215 0.9474 4.9630 3.6469 0.8225 0.8629 2.1904 1.9640 4.8899 5.7248 1.0526 0.8732 0.8319 0.6224 1.5226 1.5928 2.0454 2.0352 0.8752 0.7420 0.7856 0.7313 2.0512 1.9818 0.6815 0.5500 1.4378 1.4527 1.6343 1.8365 1.4186 1.8599 1.2121 1.2022 0.9062 0.6968 0.5474 0.3516 0.5652 0.5945 1.1628 1.2067 1.8281 1.6427 0.9433 0.6421 1.3456 0.6946 0.8148 0.7247 1.3708 1.4340 1.0377 0.6263 1.1411 0.9422 0.9623 0.8328 equol glucuronide 0.1846 1.0784 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.3571 0.1846 0.1846 0.1846 0.1846 0.1846 2.8856 0.1846 0.1846 0.1846 1.0000 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.4586 6.1305 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.2806 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 0.1846 5.2165 1.0000 0.1846 0.1846 equol sulfate 0.0499 1.3167 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.6833 0.0499 0.0499 0.0499 0.0499 0.0499 4.8714 0.0499 0.0499 0.0499 4.2275 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.1666 0.0499 0.0499 0.0499 0.0499 0.7710 6.1627 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.1841 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.0499 0.1143 0.0499 4.0739 1.2290 0.0499 0.0499 ergothioneine 1.7153 1.8944 0.6930 0.6477 1.0280 0.9720 1.0431 0.9345 0.8712 0.8526 0.4524 0.6617 1.2784 1.0586 1.6316 1.5081 2.0407 1.0708 2.1370 1.9509 1.0358 0.9657 1.9767 1.6249 0.3718 0.2619 0.9072 2.0119 0.2381 0.2763 1.3441 1.3255 0.6082 0.8108 0.6359 0.6339 1.7980 1.3446 0.8288 0.8958 0.6531 0.6560 1.0351 0.8737 1.6377 1.3286 0.8943 1.4284 0.4718 0.7600 2.6721 2.1602 0.1978 0.1978 0.4441 0.6415 1.1688 1.3645 1.9318 0.9649 1.3400 0.8256 0.7190 0.6592 0.1978 0.2437 1.5325 1.8806 1.6342 1.2977 erucate (22:1n9) 0.7824 1.2584 1.5854 0.9637 0.6791 1.6820 0.7038 0.9360 2.1912 2.0352 0.6423 1.2930 0.7594 1.7820 1.2998 0.9543 0.9770 1.2721 1.4431 0.9604 0.5870 1.4775 1.9207 1.8140 0.9714 0.9533 0.6828 0.9477 1.6825 0.9614 0.6513 0.5395 1.3836 1.6846 1.0230 1.0957 1.7513 1.1251 1.6110 1.0569 0.5785 1.2543 0.8572 1.0326 1.3744 1.6665 0.7961 0.6400 1.5584 1.1567 0.5228 0.7626 1.0767 0.8713 0.3571 0.7623 0.8688 0.6964 1.0427 0.8259 0.4573 0.6551 0.8429 1.1365 0.6592 0.9674 1.4232 2.6141 1.5659 1.1492 erythritol 1.4052 0.9932 0.6971 0.6530 1.6001 0.8031 1.6239 0.6652 0.7516 0.8725 1.0240 0.7479 1.5415 0.8885 0.8562 1.0068 0.8503 0.7870 1.5525 1.2079 0.9657 1.2890 1.3042 1.3311 0.8154 0.8791 1.1279 1.2702 1.4680 1.6436 1.0615 0.6317 1.0422 0.8691 1.3055 0.9171 1.0178 0.7033 1.3004 1.2326 1.1486 1.0542 0.9761 1.0231 0.8149 0.8138 0.7417 0.9391 0.8704 1.1132 1.2288 0.9152 0.9822 1.0708 33.5559 1.1094 48.6294 0.8931 1.0484 0.6908 0.7999 0.7909 0.7726 0.8270 1.4080 1.0251 1.2103 1.7647 0.9253 0.8633 erythronate* 0.9301 1.0123 0.8943 0.9092 1.4452 1.0137 0.9463 0.9267 0.7231 1.0083 1.1194 0.9973 1.0407 1.0219 0.9186 1.0029 0.7958 0.8632 1.2550 1.2055 0.9731 1.0307 1.6589 1.3000 0.8502 0.9547 1.1338 0.8108 1.5477 1.7560 0.8789 0.7614 0.9781 1.0027 1.0497 0.9615 0.9998 0.9292 1.4176 1.3937 1.2792 1.0278 0.9908 1.0484 1.1303 0.9222 0.9571 0.9774 0.9322 1.0364 0.9241 0.8925 1.1223 1.1116 1.4073 1.0963 1.2548 0.9255 0.7516 0.8381 0.7778 0.8097 0.7646 0.9129 1.1234 1.0194 1.0002 1.3912 1.0500 0.9446 ethylmalonate 0.8735 1.1629 8.1678 5.6035 1.2184 1.5925 0.8085 0.7727 1.0503 1.2878 1.7945 2.1571 1.0548 1.0386 1.5453 1.6914 0.5715 0.7274 1.5208 1.3090 0.7481 0.9107 1.9246 1.7454 0.8776 1.0792 0.6896 0.5493 0.5429 0.6720 0.5363 0.5330 0.6810 0.9001 0.9534 0.9614 1.3874 1.3231 0.9253 1.1336 1.4609 1.9574 1.3443 1.5767 1.1179 1.3099 2.9958 3.4056 0.6936 0.5462 0.8639 0.9360 1.0689 0.8445 0.5863 0.7835 0.7744 0.8618 0.6148 0.6271 0.7073 0.8764 1.1405 1.4316 1.5770 1.0640 0.8053 1.1151 0.9244 0.6820 etiocholanolone glucuronide 0.6754 1.0052 0.5613 0.4772 0.5270 0.4926 0.6268 0.6206 0.2888 0.3708 3.4050 2.1562 0.5675 0.7673 2.4575 2.1889 0.8462 0.6864 1.3677 1.0405 3.3197 4.0423 1.3372 1.1652 0.7106 0.5201 0.9550 1.2112 1.9119 3.2698 0.8180 0.9948 1.2850 1.0661 1.9178 2.1984 0.9796 0.7750 1.1631 1.0461 2.1746 1.7631 2.1221 1.6778 0.9478 0.8317 1.5720 1.5491 0.8566 0.6300 0.4406 0.6055 1.5023 1.3684 3.1540 1.9753 1.1926 1.0204 0.7325 0.6243 0.8420 0.6163 1.1633 1.0582 1.1986 0.8937 0.7637 0.5934 0.9597 0.8843 eugenol sulfate 0.3497 0.1964 0.1964 4.0920 15.2307 0.5212 4.0007 1.3228 0.1964 1.1328 0.3090 0.6307 0.2512 0.1964 1.2139 1.0098 0.3311 0.5968 0.7032 1.0271 3.9781 0.5767 0.5188 0.4522 0.1964 0.1964 0.1964 1.3040 1.0000 2.0201 0.1964 0.3553 0.1964 0.7757 1.7681 3.3956 7.7962 5.3372 0.5219 0.1964 0.9930 1.0430 0.8933 19.7289 0.7799 0.9072 3.5251 0.4875 0.5749 1.4946 14.1442 4.0116 27.2326 1.5913 3.3270 4.5629 0.5626 1.8266 0.1975 0.3230 0.8564 0.9039 15.9949 10.4216 0.9195 0.1964 0.1964 0.7143 0.8767 1.0070 fluconazole 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 0.0808 1.0339 1.0000 0.0808 0.0808 0.0808 0.0808 formiminoglutamate 2.0781 1.5523 0.3161 0.3161 0.6962 1.0171 1.0000 0.6101 1.2744 0.5538 1.0410 1.1959 1.1935 1.4710 1.3395 0.7112 1.4565 1.1341 0.8093 0.7582 0.3604 0.5581 1.4348 1.3412 0.5845 0.4205 1.4919 1.5606 0.3161 0.3161 0.8614 0.6287 0.9866 0.6075 0.5801 1.2320 1.8251 1.3231 0.6939 0.6543 1.2906 0.9207 0.9956 0.7934 0.8466 0.8398 1.0044 1.3566 1.5391 1.3637 0.8146 0.9468 3.0041 1.9479 0.9831 1.5547 1.1601 0.7905 1.0093 1.1861 0.6503 0.7208 0.9450 1.0582 0.6720 0.6534 1.0355 0.8570 1.4883 1.0853 fructose 0.6929 0.7492 1.0857 1.1918 0.9320 0.9637 0.9821 1.1855 0.7768 1.1006 1.0933 0.9688 2.2361 1.1513 0.8886 1.2879 0.8280 1.0231 0.9953 1.1428 1.0875 0.9196 1.0543 0.8855 0.8617 1.2382 0.7698 0.1980 0.9836 1.1978 1.2258 1.0047 0.8625 1.0707 1.1239 0.8247 0.9014 1.3169 1.0539 0.9821 1.0430 1.4139 1.1592 0.8302 0.5772 0.4678 1.1689 0.7791 0.6106 0.5056 1.1437 1.1246 0.8760 1.0666 1.1447 1.0198 1.4518 0.9818 1.1196 0.8715 0.9611 0.7526 0.7516 1.1163 0.9949 1.3560 0.9356 1.4101 0.5627 1.0051 fumarate 0.8698 1.1528 1.0317 1.0033 1.0856 1.3969 0.9539 1.5015 0.9021 1.1559 0.8911 1.2461 0.9894 0.8258 0.9904 0.9967 0.5201 0.8012 1.4816 1.3718 0.8459 0.7927 1.5316 1.4923 0.9117 0.9692 0.9046 0.4620 1.4524 1.2160 0.9065 0.7654 1.2005 1.1068 1.1551 1.4883 1.0449 0.8761 1.2700 1.3999 0.8695 0.9631 0.8225 0.9498 0.9473 1.0495 0.7313 0.8054 1.0681 0.7321 1.0052 1.0302 0.9341 1.1389 0.8377 0.8270 0.8049 0.8586 0.9475 0.7454 1.1936 1.5427 0.9948 1.5211 1.0136 1.0369 1.0627 1.1878 1.3080 1.0441 gamma-CEHC 0.7192 0.8567 0.5512 0.9888 2.0917 1.1563 0.3228 0.5549 0.4770 0.8346 2.6795 1.1831 0.9538 0.3102 2.0706 1.7279 1.0112 0.3752 0.9771 1.2488 0.8450 1.5066 0.6333 0.3990 1.7310 0.6821 1.3709 1.0678 1.6861 0.5034 1.0663 1.2779 1.5894 0.9762 1.8608 1.6476 1.3824 0.6633 0.6137 0.7941 1.7307 0.8241 3.7959 1.3237 1.1708 0.4851 0.5243 0.4794 0.6265 1.3139 1.2385 0.8961 2.7409 2.3551 1.5548 0.6435 1.0049 0.4439 0.9973 0.9562 3.0382 0.9253 0.9802 0.7700 5.2390 2.2759 2.2189 1.3235 1.0027 0.7529 gamma-glutamyl-2-aminobutyrate 1.0427 1.2997 0.9875 1.0000 0.4852 0.2260 0.2260 0.6222 0.2740 0.2260 0.8057 1.2655 1.5018 1.9327 1.1278 0.2618 0.2260 1.5566 0.7090 0.2480 0.2260 0.2260 1.6827 0.2260 2.2201 0.5842 1.8373 0.2260 0.2260 0.2260 0.7278 0.2260 0.7877 1.3395 1.2374 0.2260 2.1646 0.2260 0.7004 0.2260 0.5206 0.3230 1.5581 1.0179 1.1713 1.2287 0.8336 0.5671 1.5403 0.3204 1.3668 1.3019 0.7873 0.5432 0.6815 1.1609 1.4590 0.7359 1.2075 1.0448 1.7052 1.2341 0.3095 0.8695 0.6237 0.6468 0.9821 0.2260 1.4250 0.2260 gamma-glutamylalanine 1.1887 0.8811 1.1476 0.9724 2.2541 1.2386 1.1989 1.2141 0.3633 1.2651 0.7054 0.8353 3.2538 1.1850 0.5980 0.6625 0.5353 0.6906 0.8155 1.0276 1.8635 0.6522 1.1961 0.8232 2.1272 0.8316 1.4710 0.7091 1.5873 1.0879 0.6761 0.2947 0.4800 0.7189 1.5841 1.7106 0.8496 0.6810 0.2947 0.2947 2.1200 0.2947 0.2947 0.6952 1.1877 0.2947 1.0867 0.9883 0.2947 0.2947 1.1854 0.2947 0.2947 0.2947 0.2947 0.6800 0.6082 1.1131 0.8687 0.2947 1.7306 0.9077 0.2947 0.2947 1.0376 0.2947 0.2947 1.0000 1.2441 0.2947 gamma-glutamyl-alpha-lysine 1.8020 1.2905 0.9289 0.9613 0.8931 1.0295 1.1249 0.9515 0.6690 0.5175 1.0915 0.7446 1.1060 0.9786 1.4262 0.9285 1.1514 0.9773 0.9137 0.8667 1.0656 0.5693 1.2344 1.2671 1.1319 0.6516 1.1820 1.1630 0.8278 0.5542 1.0329 0.9142 1.2456 0.9915 1.0085 1.2235 1.6072 0.7673 0.8096 0.7968 1.2611 1.0499 1.2162 0.8139 1.3866 1.2189 1.2549 1.0575 0.8873 0.9078 0.9327 1.1907 1.0195 0.9879 1.1913 1.0473 1.4256 0.9819 1.3314 0.9118 1.2232 0.6955 0.8556 0.8365 0.7151 0.6506 1.0121 0.9336 1.1598 0.7605 gamma-glutamylcitrulline* 0.9564 0.9335 0.8040 0.9748 0.9279 1.4855 0.8626 0.9935 0.5336 0.6715 0.8161 0.7162 1.0627 1.3036 1.2138 1.4045 0.6804 1.0457 1.8024 1.4450 1.2864 1.0957 1.4006 1.6778 1.0065 0.7193 1.1321 1.1667 0.6445 0.5448 0.4874 0.5758 1.3070 1.1044 1.0177 0.7606 1.7085 1.6999 0.9618 1.3100 1.5097 1.4512 0.7129 0.6837 1.2598 1.3897 0.7435 0.9063 0.4229 1.2215 1.0357 1.2424 1.0045 0.9955 0.5759 0.7819 0.9669 0.7510 1.7414 1.1769 0.8505 0.7830 0.7742 0.3921 0.7625 0.9043 1.3628 1.4143 1.5821 1.5279 gamma-glutamyl-epsilon-lysine 1.4648 1.2438 1.3915 0.8351 1.1003 0.8721 0.7753 0.6462 0.4616 0.4964 1.2039 0.8195 1.2571 1.2051 1.3749 1.0574 1.1589 0.8089 1.1937 1.0170 1.2653 0.8146 1.3222 1.3486 0.9830 0.6576 1.2205 0.7080 0.8458 0.6876 0.7463 0.5676 1.1621 0.9231 1.0778 0.6865 0.6879 0.8123 2.0415 1.3095 0.9333 0.6002 1.2638 1.4191 1.9932 1.4704 1.2451 0.9965 1.7967 0.6236 0.8413 0.9461 1.3671 0.8801 0.7559 0.9350 1.1702 0.7222 1.0035 1.0726 0.9308 1.1922 0.4682 1.9504 1.1696 0.4911 2.1399 0.5281 0.9289 1.1183 gamma-glutamylglutamate 1.1927 1.3092 0.7821 0.8965 0.8205 1.9971 0.8569 1.5537 0.4324 0.4928 0.9511 1.4206 0.8938 0.9887 1.3457 1.4367 1.0661 0.9860 1.3658 1.4211 1.1069 0.9392 1.4800 1.8729 0.3854 0.4089 1.6814 1.8502 0.4239 0.5818 0.7062 0.9355 0.8393 1.5728 1.3426 1.0113 1.0361 1.0984 0.4986 0.6565 1.2329 1.3733 0.7676 0.5628 1.6042 1.8084 0.3854 0.3854 0.3854 0.7204 0.8182 1.0974 1.4121 1.0320 1.2826 1.7776 1.0000 0.3854 0.3854 0.8410 0.8850 0.9180 0.5249 0.3854 0.3854 0.4631 0.6572 0.6780 1.0616 1.0841 gamma-glutamylglutamine 0.9767 0.9890 0.9174 1.0600 1.0201 1.0900 1.1040 1.1799 0.7423 0.8623 0.9110 0.8604 0.8722 1.0434 1.1361 1.2001 0.7458 0.9149 1.3950 1.3624 1.2731 1.0110 1.1657 1.3088 0.9606 0.7559 0.9250 0.8635 1.1113 0.7247 0.8008 0.9362 1.1587 1.3279 1.2364 0.9857 1.0926 1.1679 1.0043 0.9390 1.4808 1.2137 0.9381 0.8740 1.3475 1.2019 0.8909 0.9719 0.9075 1.0424 1.0167 1.2869 0.9419 0.9167 1.0631 1.0357 0.8353 0.9458 1.6479 1.2456 1.1724 0.9957 0.8439 0.9258 0.8183 0.8922 0.9303 1.1698 1.0389 0.9498 gamma-glutamylglycine 0.7370 0.8562 0.7989 1.0374 1.6868 1.6781 0.7903 0.8630 0.2059 0.5557 1.1330 1.2652 0.6398 0.7394 0.8601 1.0605 1.0687 1.1520 1.0948 1.0612 1.0836 0.7050 1.0263 1.1864 0.8417 0.6190 0.9554 0.9737 1.2575 0.8607 0.7707 0.8627 1.1908 1.2159 1.6623 1.5933 0.8987 0.8989 1.5054 1.7474 1.3510 1.1816 1.3616 1.0363 1.9414 2.0443 0.6539 0.6788 0.6682 0.8246 1.0005 1.2476 1.1713 1.4089 1.4092 1.3932 0.7882 0.8837 1.7273 1.1196 0.8951 0.9469 0.9644 1.2463 0.5696 0.6713 0.9995 0.9856 0.9256 0.8583 gamma-glutamylhistidine 1.4573 1.0103 1.7259 1.0814 1.7264 0.5736 0.5609 0.8934 0.5237 0.6301 0.9906 0.6447 2.2817 2.1498 1.0066 1.0034 0.7874 1.1202 0.9953 0.8462 1.0470 0.8858 1.0621 0.9966 1.1814 0.8394 1.0755 0.7219 0.8739 0.8790 0.8885 0.8028 2.2713 1.0854 1.2763 1.0406 0.9720 1.1014 0.9352 0.7712 1.1236 1.0953 0.9954 1.0028 1.3832 1.4174 0.9983 1.0321 1.1124 1.2207 0.9638 1.2223 0.9042 0.6787 0.9055 1.0101 0.9488 1.0017 0.9555 1.0399 0.8454 0.8605 0.4788 0.9967 1.0404 1.1037 1.1253 0.6150 1.0083 0.7914 gamma-glutamylisoleucine* 1.1028 0.8817 0.8635 1.1455 0.6388 0.9059 1.3871 0.9693 0.4104 0.6241 1.1771 1.2890 0.6404 0.5788 1.1625 0.9266 0.8299 0.7896 1.2608 1.1864 1.1273 1.2976 1.1446 0.9705 1.0234 0.4987 1.3322 1.1754 0.6626 0.8429 0.9766 0.8626 1.6428 1.0346 1.4883 1.5661 1.1227 0.6043 0.8197 1.0876 1.4309 0.9832 1.4517 1.2306 1.0168 0.9040 0.6547 0.7725 1.2059 0.6942 0.9688 0.9646 1.5932 1.1976 1.0935 1.0765 1.0906 0.8329 0.9405 0.8936 0.9533 0.8241 1.0170 1.0311 0.9248 0.8257 1.1934 1.3026 1.2064 0.8140 gamma-glutamylleucine 1.3131 1.2380 0.7350 1.0844 0.8195 0.9825 1.1556 0.7644 0.5069 0.4631 1.1148 0.8635 0.6391 0.7485 1.1224 0.9186 1.0168 0.9918 1.1275 1.0082 0.7755 1.0105 1.0739 1.1168 0.8159 0.7705 1.2908 1.0836 0.7446 0.6929 0.8927 0.7772 1.5353 1.0302 1.0658 1.1142 1.0522 0.6972 0.8702 0.8640 1.4304 0.8551 1.3483 0.9421 1.2919 0.9996 0.7404 0.5735 1.2135 0.9713 1.0049 1.0005 1.3789 0.9213 1.1443 1.0004 1.0376 0.9234 0.9514 1.0160 0.6836 0.7733 0.6527 1.0309 0.8356 1.0108 1.1888 0.8345 1.1815 1.0642 gamma-glutamylmethionine 1.1524 0.7610 0.5338 0.9747 0.8588 1.0760 1.0077 1.2027 0.5850 0.6667 1.0944 0.9625 1.1524 0.8479 1.0944 0.9742 0.8429 1.1563 1.0395 1.0595 1.0999 0.6343 0.9557 1.1509 1.4012 0.7852 1.5311 0.9031 0.9723 0.9352 0.9923 0.8571 1.1674 1.1344 1.5982 1.1333 1.3256 1.0597 0.7003 0.8430 1.3527 1.2059 0.6469 0.6192 0.7007 0.7977 0.8166 1.1050 0.7814 0.8799 1.0336 1.4418 0.9779 1.0912 1.0564 0.9631 1.0806 1.0221 1.8038 0.8263 1.2470 0.9621 1.0949 0.9069 0.9024 1.1970 0.6756 1.0370 1.1294 0.8253 gamma-glutamylphenylalanine 1.2992 1.1162 0.6663 0.9345 0.8995 1.0365 0.5709 0.7060 0.4214 0.4214 1.0853 1.0372 1.3319 1.1136 1.0803 1.0000 1.0039 0.8272 1.1103 1.1111 0.8460 0.6866 1.1915 1.0779 0.8454 0.6489 1.1643 0.9243 0.6226 0.8042 0.7694 0.6173 1.1220 0.9853 1.3519 1.1323 0.4214 0.4214 1.2470 0.6848 1.0740 1.0825 1.0000 1.0072 1.1067 1.0083 0.4214 0.6937 0.4214 0.8406 0.4214 1.5274 1.8154 0.7272 1.5269 1.1557 1.3876 0.5780 0.4214 0.9911 0.5022 0.4214 0.4214 0.7227 0.4214 0.4214 0.4214 0.7225 0.7219 0.6781 gamma-glutamylthreonine 1.0605 0.9747 0.8285 0.6279 0.6908 1.3476 0.9442 0.9854 0.7606 0.8072 0.9684 1.0146 1.2712 1.1909 1.1652 1.1434 0.8514 0.8993 1.4731 0.9324 1.3373 0.6889 1.0680 1.5007 1.1529 0.5554 1.5204 1.2098 0.9645 0.4758 0.8266 0.6884 1.2170 1.0334 1.7089 1.4275 1.0456 0.8945 0.5780 0.7670 1.0210 0.9337 1.0448 0.7414 0.7306 1.1652 1.1227 1.1528 1.0063 1.0112 1.1738 1.1053 0.8361 0.9937 1.1275 0.8812 1.0116 0.9648 1.2806 0.7391 1.2652 0.9690 0.7127 1.0220 0.9726 1.0879 1.2190 0.9610 0.7157 0.7534 gamma-glutamyltyrosine 1.1506 0.6300 0.4663 0.7248 0.8721 1.0000 1.1557 1.0901 0.4239 0.6282 1.0413 0.8024 1.0827 0.7860 1.1417 1.1546 0.7594 0.6503 0.7064 1.0433 1.1022 0.6711 1.3830 1.4216 1.3399 0.6589 1.5070 1.2029 0.6765 0.6516 0.9296 0.9160 1.0692 0.9584 1.2162 1.0828 0.8876 0.8107 0.9147 0.9259 1.9131 1.0698 0.7395 0.6007 1.3912 1.0645 1.0432 0.9045 0.4239 0.6066 1.4617 1.5825 1.2976 1.1889 1.2474 1.0854 1.4354 1.2062 1.4724 1.0336 1.0242 0.9758 0.9216 1.0287 0.6762 0.4768 0.8375 0.9102 0.8203 0.5337 gamma-glutamylvaline 1.8144 1.1364 0.5671 0.5886 0.2349 0.6742 1.3520 0.9935 0.7147 0.4775 1.8457 1.0972 0.2349 0.2349 0.5177 0.2535 0.8227 0.6535 0.2349 0.2349 1.0960 0.7536 1.0000 0.6821 1.3185 0.2879 1.8048 1.1848 0.9491 1.0311 1.2047 0.7038 1.7338 1.1796 1.3397 1.6056 1.5064 0.3749 0.2349 0.2349 1.4212 0.3628 0.2349 0.3356 0.3651 0.3449 0.2349 0.2724 1.6335 0.6935 2.2390 1.2137 3.1864 1.9894 1.9912 1.0171 1.9876 0.6433 2.0850 0.9829 2.1438 1.5060 1.0250 0.8967 1.4688 0.9360 0.2602 0.3509 0.4649 0.2349 gamma-tocopherol/beta-tocopherol 0.9592 1.3630 1.4194 0.9775 0.5180 0.9543 1.2077 1.7767 0.3994 1.0844 1.2545 0.8341 1.3337 0.8366 1.5913 1.0712 1.4590 0.6174 1.6566 1.0790 1.0089 1.0539 0.6882 0.9837 0.9081 1.5706 1.3356 0.9671 0.7173 0.6309 0.8110 0.6589 1.0862 0.9911 1.7496 0.8418 0.5966 0.7106 1.3710 1.2189 1.1466 0.6490 0.8077 0.9304 1.1839 0.8429 0.5517 0.6271 0.5590 0.5653 1.9890 1.7686 1.6969 1.3832 0.9811 0.9516 0.8253 0.8562 1.3584 1.0482 1.4891 1.1997 0.8870 0.9468 1.5035 1.4598 1.0855 0.9477 1.1761 1.0189 genistein sulfate* 0.1363 0.6500 0.1363 0.1363 0.1363 0.6047 0.1697 0.1363 0.3338 11.8703 0.1363 0.1363 0.1363 0.1363 0.1363 5.4609 0.1363 0.8357 0.1363 1.1643 0.1363 7.7357 0.1363 0.1363 0.1363 1.4632 0.1363 0.2400 0.1363 0.1363 0.1363 2.2989 0.1528 3.0788 0.1363 4.5061 0.1363 0.1363 0.2645 0.9691 0.2086 0.1363 0.5127 5.6665 0.1363 0.1363 0.3159 2.5828 0.1737 0.1363 0.1363 0.1363 0.1363 0.1363 0.2487 0.7652 0.1787 5.3386 0.1363 1.7932 0.1363 0.1363 1.2941 7.0138 0.1363 0.1363 1.3286 1.0309 0.1363 24.4535 gentisate 0.4350 0.7764 0.2987 0.4211 0.9714 1.2038 0.8887 0.4554 0.7768 0.7966 0.5164 0.7162 2.4230 0.7681 1.1295 1.3436 1.3795 0.6610 2.2483 1.5554 1.0395 1.2110 1.0551 1.2567 1.0203 1.4644 0.5433 2.1949 1.1286 1.4234 0.9797 0.8693 1.0731 0.8290 0.4752 1.6171 1.2247 0.7695 3.3475 2.2402 1.6641 1.0167 2.7813 1.7985 0.6802 1.3825 0.8755 0.9644 0.5060 1.2518 1.0019 1.0533 0.5440 1.0099 1.3438 1.2728 0.5333 0.7115 0.2703 0.9344 0.3240 0.6574 1.3716 1.3956 0.7120 0.9141 0.7574 1.0618 0.9981 0.7410 gluconate 0.8785 0.6790 0.9590 1.0500 1.3535 1.1229 0.6711 1.2739 0.5165 0.6977 1.3273 0.9428 1.1297 1.0637 0.8553 1.1917 0.7638 1.0554 1.0238 0.9762 0.8574 1.0560 1.3466 1.2643 0.7772 1.2063 0.8609 0.5623 0.7165 0.8995 1.1167 0.8798 1.4393 1.6220 1.1941 0.9466 0.8407 0.9411 1.1915 1.1375 1.2789 1.1327 1.0179 1.0195 1.2088 1.0175 0.9207 0.9419 0.5911 0.9523 1.1190 0.9333 1.0884 1.1736 0.9079 1.1608 1.1053 0.7694 0.7542 0.8481 0.9177 0.9825 0.9809 0.9246 1.1333 1.1361 0.6533 0.5800 1.1387 1.0921 glucose 1.0360 0.9973 1.0259 1.0047 1.0224 0.9997 0.9794 1.0787 0.9270 1.0144 1.0402 0.9979 1.0419 1.0154 0.9331 1.0109 1.0003 1.0796 0.9650 0.9941 0.9368 0.9574 0.9639 0.9564 0.9350 1.0076 0.9738 0.8332 1.0378 1.0337 0.9957 1.0202 0.9629 0.9324 1.0212 1.0067 1.0732 1.0499 1.0065 0.9932 1.0533 1.0554 0.9797 1.0007 1.0298 0.9898 1.0241 0.9870 0.9045 0.9911 1.1092 1.0140 0.9725 0.9856 1.0660 1.0822 1.0417 1.0216 0.8990 0.9513 0.9849 1.0685 1.0479 0.9269 0.9448 1.0226 0.9315 0.9855 0.9834 0.9993 glucuronate 1.0166 3.1849 0.7933 0.8259 1.1201 1.0186 0.6381 0.8686 0.7266 0.7068 1.2867 1.0209 1.8874 1.5084 0.8124 0.8217 1.5254 1.1678 1.1525 1.0084 0.8817 0.8455 1.3749 0.9041 0.6627 0.7519 0.8738 0.2921 1.0988 0.8994 1.1606 0.9916 5.6089 1.1229 1.3682 0.9601 1.0279 0.8660 0.9514 0.7555 0.9197 0.9003 0.8527 0.7852 1.6440 1.3395 1.0361 0.8943 1.1001 0.7601 1.0348 0.8973 1.1174 1.1299 7.5141 0.9939 1.2826 1.0137 0.8158 0.7982 0.8890 0.6296 0.9395 0.8570 1.2432 1.1212 1.0684 1.1946 1.0279 1.0061 glucuronide of piperine metabolite C17H21NO3 (3)* 1.2494 1.4069 0.4860 0.2657 0.2657 0.3942 1.3951 0.6647 0.4408 0.7768 0.4149 0.5601 2.7649 2.7550 1.0368 0.6595 3.6957 2.7072 1.3298 1.3472 2.0506 2.5193 2.1604 2.0286 0.9467 2.8824 2.6493 0.9502 0.3987 2.2673 0.9632 0.6469 0.3535 0.4223 0.6959 0.2657 0.4382 1.0277 0.8926 0.7558 0.3233 0.3348 0.2657 1.3164 0.8346 0.8201 0.8958 0.4432 1.1527 0.6900 2.5330 1.9505 2.5902 1.3019 3.7731 0.8982 1.9652 1.2623 0.8863 0.6457 0.5716 1.3335 0.2657 0.2657 0.4784 1.2000 1.1052 1.0214 1.0000 1.9639 glucuronide of piperine metabolite C17H21NO3 (4)* 1.1338 1.0336 0.4056 0.1677 0.1677 0.3939 1.0941 0.4448 0.4025 0.5910 0.5612 0.5989 2.8747 3.2501 1.0565 0.5065 3.4564 1.9464 1.5750 1.2560 1.9806 2.3773 1.9137 1.4780 0.7787 2.5137 2.8670 0.8656 0.4817 1.9156 0.9664 0.5361 0.2573 0.3841 0.6424 0.2473 0.1843 0.8664 1.3033 1.0610 0.5414 0.6668 0.1809 0.8888 0.4361 0.7293 1.2480 0.6711 1.7408 1.0438 3.1320 1.4864 1.2004 1.1580 4.7594 1.3568 3.5712 2.1580 1.1732 0.5698 0.2046 1.0490 0.1677 0.2708 0.6042 1.2596 0.9562 0.6889 0.3811 1.2256 glucuronide of piperine metabolite C17H21NO3 (5)* 1.2769 1.1845 0.4712 0.2781 0.2781 0.3393 1.2505 0.5490 0.3759 0.6234 0.5027 0.5016 2.7406 3.0379 1.1235 0.6868 3.9132 2.0571 1.5087 1.1711 1.6897 2.0921 2.1248 1.8747 0.8765 2.7105 2.7877 0.6901 0.4301 2.0014 0.8299 0.6467 0.3225 0.4755 0.5883 0.2781 0.3941 0.9469 1.0381 0.7644 0.3405 0.4231 0.2781 1.3613 0.9437 0.7670 0.9226 0.3828 1.1396 0.6455 2.7613 1.8542 2.7792 1.3121 4.1791 0.9765 1.8802 1.0711 0.8240 0.8110 0.4525 1.1532 0.2781 0.2781 0.4394 1.0718 1.0000 1.0649 1.1808 1.9361 glutamate 0.7691 0.6218 0.6333 0.6945 0.7262 1.9484 0.8077 1.5987 0.8889 0.5312 1.2553 2.0530 1.5616 1.4168 1.0437 0.7991 2.7437 0.9885 0.8530 0.6885 1.2630 0.9280 2.1242 1.4124 0.6312 0.4533 1.0377 1.1431 0.8282 1.3151 0.9579 1.0277 1.1127 0.5672 1.0115 2.0509 1.5619 0.7339 0.8841 0.8864 0.7052 1.1922 1.1603 0.6511 1.4795 2.4634 0.9741 0.9487 0.7152 0.7775 1.1840 1.7185 1.5992 1.0283 1.1143 1.4328 1.7639 1.0397 0.7964 1.0259 1.0970 1.0895 1.0577 0.5212 0.6407 0.5844 0.6690 0.8390 0.6043 0.6544 glutamine 1.0452 1.0009 0.9385 1.0272 0.9857 0.9815 1.0397 1.0862 0.8399 0.9191 0.9889 0.8946 0.8293 0.9024 1.0445 1.1326 0.7955 0.9681 1.1766 1.2170 1.2141 0.9414 1.0166 1.1031 1.0217 0.8972 0.9991 0.9691 1.0737 0.8822 0.9250 0.9791 1.1825 1.2162 1.1149 1.0775 1.0985 1.0427 1.0356 1.1022 1.2898 1.1743 0.8360 0.8111 1.1368 1.0816 0.9484 0.9889 0.8132 1.0198 1.1125 1.1881 0.9431 1.0062 1.1621 1.1788 0.9684 0.9938 1.2658 0.9147 1.2086 0.9344 0.9056 1.0405 0.9379 0.9737 0.8096 0.9421 0.8798 0.8487 glutarate (C5-DC) 0.6800 0.6039 1.5062 1.4800 0.4863 1.0540 0.7024 1.0945 1.2483 1.1978 1.2657 1.0957 0.4261 0.2618 1.0721 1.1893 0.3715 0.5438 1.1904 0.7509 1.0443 1.3924 0.8397 0.8537 1.0000 0.8161 1.1950 0.6354 0.2618 0.3246 0.7623 0.9709 1.2044 0.9186 1.3366 1.7134 0.6863 0.3868 1.4201 1.0000 1.1886 1.8839 0.6575 0.5161 1.7561 4.5949 0.5669 0.4761 0.5747 0.5237 2.7437 2.4477 2.5476 1.3041 2.7383 1.5772 0.9003 0.5846 2.6350 0.8799 0.7463 0.5950 0.7712 0.6412 0.4478 0.2618 1.5926 1.8015 1.5014 1.6851 glutarylcarnitine (C5-DC) 0.9192 1.0003 0.7834 0.9648 0.6557 0.8958 0.5631 0.4019 0.6824 0.7691 1.1614 1.2857 0.7189 0.7825 1.4208 0.9997 1.7542 1.1843 1.2774 1.1459 1.0061 0.9627 1.3467 1.0791 0.8679 0.9917 1.3360 1.5227 0.8483 0.7114 1.0398 0.9252 2.0845 2.2551 2.2204 1.9253 1.5246 1.1894 0.6901 0.5442 0.7743 0.8765 1.0204 1.0301 1.0272 0.7256 1.2169 1.1646 0.8919 0.9684 0.7635 0.8838 0.9964 0.8125 0.7282 0.6793 0.7059 0.7249 1.2713 1.3876 0.9258 0.7092 1.0036 1.3642 1.3277 1.3454 1.3673 1.2173 1.2138 1.3647 glycerate 0.3810 0.3782 1.1730 1.0585 1.1556 1.2753 1.0465 1.3388 0.8706 1.1413 1.0240 0.7669 1.0603 1.2147 0.8476 1.1514 0.9606 1.0253 0.8693 1.0212 1.1209 1.3355 1.1397 1.0202 0.8294 1.1221 0.9077 0.3269 0.8834 0.8986 0.8342 0.8934 0.8782 0.9798 0.6887 0.8597 1.2294 0.9738 1.2484 1.2649 0.9867 1.0007 0.8148 0.8682 1.1183 0.9113 1.0089 0.9993 0.7292 0.9568 0.6399 0.7386 0.8701 0.8686 0.5698 0.8960 1.2166 1.0100 1.1488 1.2321 1.1162 1.0127 0.8298 1.0636 0.9498 0.8082 1.1553 1.4872 1.0855 1.2232 glycerol 0.8386 1.6151 1.0287 0.6291 1.2791 1.8651 0.8259 1.1337 1.2041 2.9109 0.5720 1.1456 0.3865 0.6978 0.4982 0.9591 0.7353 0.8348 1.0598 0.9473 0.6143 0.9694 1.4360 1.1543 1.0370 0.8699 0.9131 1.4934 1.4961 0.9713 0.6896 0.4586 1.2866 1.2474 1.1567 1.4224 1.2108 1.7769 1.1126 0.6955 0.7166 0.9227 0.6810 1.3209 0.9667 2.3486 0.5131 0.5528 1.4336 1.1610 0.8368 1.0333 0.8091 0.9141 0.7834 1.2097 0.9272 1.0987 0.6903 0.6502 0.6387 0.8275 0.8334 1.2381 1.0501 1.2841 1.1381 1.3364 1.5207 1.3372 glycerol 3-phosphate 0.7826 0.5588 0.4819 1.0122 1.1468 0.8686 1.8894 1.5769 1.5627 1.6142 1.6632 1.2614 1.2536 0.8801 0.9953 0.9964 1.1757 1.1791 1.0465 0.9440 1.1144 1.0159 1.0036 0.7286 0.7118 0.5496 1.1364 0.9707 0.6178 0.6799 2.5688 2.3613 0.9814 0.9104 0.8911 0.8457 1.3637 1.5700 0.6614 0.5218 1.5127 1.3870 1.3776 0.8327 0.8017 0.6192 0.9345 1.0124 1.3507 1.4924 0.7956 0.8409 0.7284 0.7734 0.9996 1.0004 0.9770 1.1549 0.9371 0.7702 1.2999 1.0391 1.0491 1.1029 1.2970 1.0805 0.8026 0.9210 1.1641 0.8219 glycerophosphoethanolamine 1.0134 0.6152 0.5963 0.9557 1.0711 0.7982 1.1262 0.8852 1.6065 0.8388 1.4401 0.9791 1.5087 0.7676 0.9680 1.0636 1.1009 0.7614 1.6809 1.0227 1.4049 1.1561 0.9988 0.9225 1.0493 0.8585 0.6850 0.2457 0.8093 1.0012 1.4717 1.4510 1.0731 0.8496 1.2224 0.8982 1.0190 0.9104 0.9099 0.8455 1.2330 1.1134 1.0804 0.9287 1.2879 0.6463 1.1946 0.8590 1.0607 0.9873 1.2400 0.9174 0.8457 0.7156 0.7778 0.6766 1.3615 1.1434 1.3355 1.1430 1.0635 0.7305 0.7567 0.8956 1.1700 1.1259 0.8965 1.4224 1.0127 0.7845 glycerophosphorylcholine (GPC) 0.5684 0.5666 0.7415 0.9917 1.1211 0.6763 1.3850 0.8889 0.5492 0.7198 1.4909 0.9015 1.2312 0.9336 1.0694 1.4340 0.9488 0.8461 4.5754 1.9692 2.1179 1.5069 0.8159 0.9849 1.0584 1.0149 0.5532 0.1657 0.8523 1.1611 1.2853 1.2662 1.0083 1.3026 1.4083 0.7336 0.6366 0.8063 0.8317 0.8801 1.0746 1.6575 1.2069 1.5222 1.1668 0.5525 1.0021 0.5993 0.6704 0.7947 1.2271 1.1170 0.7446 0.8167 1.0129 0.9101 1.6075 1.7157 1.5136 1.7404 0.9150 0.8343 0.6662 0.9979 1.3022 1.1214 0.8748 1.5095 0.8242 1.1896 glycine 0.7858 0.7881 0.8899 1.0683 1.5162 1.4347 0.8894 0.9307 0.5179 0.7631 1.0668 1.2178 0.7841 0.7658 0.8607 1.0066 1.2307 1.2099 0.9846 1.0314 1.2079 0.8308 0.9269 1.1044 0.8588 0.7498 0.9872 0.9166 1.2278 1.0098 0.9934 1.0148 1.0601 1.2763 1.3786 1.3107 0.9090 0.9010 1.2707 1.5705 1.0045 1.1160 1.1922 1.1596 1.5638 1.6419 0.6838 0.7022 0.6562 0.7101 0.9779 1.0598 0.9957 1.1503 1.3295 1.2609 0.6958 0.7957 1.4211 1.0767 1.0043 0.9504 1.0972 1.2724 0.5999 0.6274 0.9918 0.7249 0.8282 0.7715 glycine conjugate of C10H14O2 (1)* 0.2731 0.8018 0.2731 0.2731 0.2731 0.2731 0.2731 0.7436 0.2731 0.3899 3.6249 1.8498 1.2380 0.5325 1.3914 0.2731 1.0905 0.2731 1.0000 0.2731 0.2731 0.4471 0.6699 0.2731 1.0178 0.2731 1.3446 0.2731 1.0014 1.2226 0.3570 0.2731 0.2731 0.4638 3.4962 0.3853 0.5509 0.4999 0.6524 0.8243 0.8667 0.5979 1.3254 0.9190 1.2274 0.8488 0.7064 0.4301 0.4787 0.5048 1.3051 1.0013 1.7420 1.2171 1.4012 1.4181 2.7872 2.1114 1.3299 0.4490 1.8872 0.9610 1.2129 0.8894 1.9470 1.4065 1.3829 0.9987 1.0264 0.5121 glyco-beta-muricholate 0.9082 0.4330 0.0797 1.0124 1.9389 0.5395 2.1872 1.5882 0.2751 0.0797 2.8882 1.1977 1.2783 0.8784 4.5772 9.3880 0.3981 1.2744 0.9876 0.9404 0.9265 0.4244 0.8338 0.8721 0.9487 0.0797 0.4967 2.4567 0.9264 0.5970 1.8690 4.1508 1.2878 1.7419 3.4600 0.0797 1.1699 3.6384 1.1620 3.5684 3.1917 2.4816 1.6469 0.5288 0.9078 0.3743 1.4671 0.5833 0.8009 0.3502 0.6764 0.6965 0.8223 0.2829 2.0992 2.8374 0.2282 1.0521 0.7440 2.5965 0.5402 0.9479 0.0797 0.0797 2.6222 1.5410 1.1023 1.7025 0.0797 0.4809 glycochenodeoxycholate 0.6671 0.3759 0.0752 3.6868 0.6494 0.4899 2.3825 1.1899 0.8281 0.9958 4.6025 2.1340 0.9274 0.8186 3.2940 4.7451 1.7927 7.0583 1.0042 0.5354 1.8402 0.8496 0.4674 1.8986 1.7509 1.5452 0.3962 0.6473 0.2288 0.2096 2.1650 3.8013 1.0259 0.5439 4.9731 0.3578 1.1442 1.5978 1.8693 1.3450 1.8164 1.7237 4.0977 1.9307 0.3448 0.1897 1.0332 0.4736 0.3777 0.4374 0.3480 0.3431 0.9668 0.3020 1.2255 1.3847 0.3066 0.1373 0.7054 0.8322 1.5359 1.5338 0.9422 0.4405 1.1642 0.6278 1.8638 1.7520 0.5564 1.2346 glycochenodeoxycholate 3-sulfate 0.5716 0.5335 0.6870 2.6578 0.7532 0.3640 1.5494 1.2500 1.2333 3.0393 1.8510 2.1888 0.8381 0.7935 1.1504 2.1784 1.0815 1.1493 0.5788 0.5818 0.2968 0.9472 0.8346 0.7158 2.2869 1.0528 1.3075 2.2973 0.3166 0.8173 1.5342 1.5428 0.7878 0.6753 1.5427 0.4186 0.9826 1.2818 1.3781 2.3704 0.8607 0.5859 1.3050 0.5855 0.3046 0.3002 0.2833 0.2628 2.0273 0.8521 0.8360 0.5032 0.5833 0.1789 1.6214 1.7470 0.2247 0.4571 1.3177 1.9354 2.4112 2.6242 1.0174 1.7327 2.4011 1.4420 2.9515 1.6257 0.5670 0.8680 glycochenodeoxycholate glucuronide (1) 1.3332 0.5932 0.3582 0.9103 0.7412 0.4105 2.6075 0.5370 1.6426 0.3070 1.4319 1.9658 3.3642 1.9292 1.1374 1.4054 1.3066 1.7029 0.5576 0.4643 0.7459 0.4752 0.0812 0.2369 1.1887 0.5884 0.4259 0.9777 0.4998 0.3551 2.2407 2.0905 1.6110 1.3044 2.0149 1.0223 2.7014 2.7682 0.5947 0.5095 2.3981 1.9277 1.2872 0.8875 2.1687 2.2148 2.8350 1.6180 1.2416 1.0081 0.8147 0.3137 0.4353 0.3986 1.4171 0.9919 0.9107 0.6435 1.0182 1.6069 0.7929 0.6125 0.4777 0.2866 12.9981 9.8105 0.8302 1.3377 0.3441 0.5279 glycocholate 0.3548 0.1950 0.1404 2.7364 1.0000 0.9888 1.5435 0.8451 0.3910 1.0123 7.5374 1.1867 0.8029 0.6511 3.0954 4.2098 1.7892 4.0274 0.6776 0.4626 0.8177 0.3777 1.3883 1.3359 1.0519 0.5727 0.2955 0.9920 0.1968 0.1672 1.8729 3.7285 1.0488 1.5848 4.3135 0.3676 0.9976 1.1538 3.0936 2.6476 2.1404 1.7406 4.7752 2.2621 0.7245 0.3823 0.9086 0.7391 0.4066 0.8315 0.6614 1.2467 1.3654 0.3858 0.8804 1.4837 0.3023 0.3414 0.8548 1.3463 2.0329 2.5636 0.8161 0.3460 1.6695 0.6238 2.6239 4.9367 0.1404 1.0024 glycocholenate sulfate* 1.1324 1.1017 1.1403 1.4150 1.0566 0.9828 1.9066 2.3537 0.5380 0.4504 1.0459 1.5437 0.7283 0.8966 0.6979 0.9005 1.2707 1.4487 1.1228 1.2699 0.8133 0.8063 0.3500 0.5467 2.0549 1.1817 1.0172 1.0301 1.1486 0.8408 0.8419 0.9335 0.6910 0.6912 0.9054 0.9788 0.5547 0.5910 1.2323 1.0943 0.9060 1.4090 1.7639 1.9183 0.5813 0.7252 1.0079 0.7750 0.3692 0.5795 0.6169 0.7599 1.3420 1.1587 0.6526 0.8145 1.0990 1.1346 0.8577 0.9940 1.2483 1.3622 1.0060 1.0204 1.9038 1.8206 0.8903 1.3527 0.5903 0.7356 glycodeoxycholate 0.5189 0.2247 0.1539 0.1539 1.0467 0.6310 2.4056 1.2699 0.2983 0.1539 5.9118 2.0600 1.6953 1.5670 6.3066 7.7371 1.0059 5.1240 1.9247 0.8462 0.8605 0.3024 0.2245 0.1539 0.9189 0.1539 0.3204 0.6578 0.2658 0.2293 1.5787 4.4498 1.0000 0.7752 2.6120 0.2389 1.1571 1.8797 1.5464 0.9542 3.6515 2.8837 1.9894 1.0563 1.2262 0.4280 3.8385 1.0458 0.3866 0.3770 0.4105 0.2968 0.3934 0.1539 1.8236 1.3673 0.4138 0.1696 0.5363 0.5993 0.3784 0.5925 0.1539 0.1539 1.3953 1.0563 1.6788 2.9351 0.2517 0.6278 glycodeoxycholate 3-sulfate 1.0688 0.7220 0.1967 0.5689 1.2993 0.8112 1.7366 1.0860 0.7691 0.3248 2.2390 2.9541 1.7990 1.8900 2.3001 3.5104 0.4569 0.8389 0.9262 0.8227 0.1485 0.2473 0.1774 0.1338 1.2694 0.3588 1.2702 2.1068 0.4962 0.9312 1.6143 2.6033 1.2849 1.4396 1.1193 0.2694 1.4636 2.0312 1.0067 1.2517 1.8021 1.6364 0.9807 0.5559 1.8203 1.2098 1.7074 0.9794 2.7720 0.8350 0.8081 0.2455 0.4683 0.2013 2.8009 2.0435 0.4049 0.5202 0.9582 1.6763 0.5643 0.9933 0.1211 0.0673 5.4029 4.3249 1.1634 1.5734 0.3878 0.4177 glycodeoxycholate glucuronide (1) 0.9518 0.1467 0.1467 0.1467 0.4801 0.1467 2.1381 0.3324 0.6004 0.1467 1.1806 1.4529 3.1884 2.0430 1.0038 1.5956 0.6724 1.0709 0.3986 0.1467 0.1467 0.1467 0.1467 0.1467 0.7864 0.1467 0.1467 0.5500 0.1467 0.1467 1.5499 1.8020 1.2670 0.8449 1.0000 0.3765 1.2511 1.5141 0.1467 0.1467 1.3088 0.9013 0.1467 0.1467 1.0000 1.1827 1.4935 0.7775 0.5193 0.2269 0.2138 0.1467 0.1467 0.1467 0.1467 0.2557 0.1467 0.1467 0.1467 0.1467 0.1467 0.1467 0.1467 0.1467 7.2661 4.9548 0.1467 0.7387 0.1467 0.1467 glycohyocholate 0.4833 0.1597 0.1597 5.0355 0.9490 0.3408 1.0124 1.2435 1.1051 1.9212 2.0557 0.7794 0.5801 0.4091 4.0887 8.7123 1.0000 2.0280 0.4655 0.5991 0.2418 0.1597 2.3413 1.4753 0.6869 0.3961 0.2992 3.7057 0.9510 0.6845 1.8875 2.1675 0.6065 1.3461 4.5887 0.2863 1.2007 2.3280 1.3156 4.1930 0.4637 0.9630 1.4419 0.4884 0.2877 0.1597 0.2725 0.1760 1.1437 0.4723 0.7474 2.0173 1.2812 0.3760 0.9080 1.7668 0.1597 0.4724 0.9720 1.9058 2.3379 3.0682 1.2179 2.0993 0.5683 0.5553 1.0000 1.0257 0.2169 1.5152 glycolithocholate sulfate* 0.7417 1.0363 0.1771 1.0098 1.4009 0.5378 1.7019 1.9042 0.0814 0.2067 2.4082 2.8700 2.1542 2.4343 1.5753 1.6977 0.8843 0.6079 1.6123 0.9902 0.1849 0.6376 0.3734 0.7365 1.0131 0.4348 0.5836 1.5683 0.8894 1.3947 2.1698 3.2157 0.8218 0.7253 1.0219 0.6323 0.8340 1.6555 2.0468 1.3705 1.0323 1.2408 1.3603 0.5239 1.1466 0.6843 0.6165 0.4052 1.0034 0.3396 0.5709 0.2641 0.1865 0.2083 1.1513 1.7442 0.3299 0.3225 0.7900 1.2908 1.0394 1.8243 0.2980 0.5329 1.1182 3.1683 1.7585 1.2583 0.6181 0.9966 glycosyl ceramide (d18:1/20:0, d16:1/22:0)* 1.5122 1.5081 0.4246 0.4598 0.9698 1.0470 0.6596 0.6371 0.6891 0.8404 1.6492 1.7096 0.8458 0.7302 0.7919 0.7731 1.4908 1.2011 1.0030 0.9970 1.0805 1.2442 1.8030 1.7320 1.0071 1.0173 0.5841 0.4711 0.9249 0.8374 0.9472 0.7744 1.2741 1.2499 1.1863 1.1202 0.9913 0.4644 0.8101 0.9754 1.2767 1.1340 1.1272 1.0040 1.3893 1.0869 1.1574 1.0977 1.6840 0.9732 1.0001 0.9999 0.2731 0.3400 0.4339 0.5041 1.6414 1.0896 0.8695 0.5714 0.6080 0.5529 0.5423 0.9977 1.3484 1.3857 1.0672 1.1154 1.1748 0.8204 glycosyl ceramide (d18:2/24:1, d18:1/24:2)* 1.2097 1.5825 0.6955 0.6015 0.8196 0.9429 0.5118 0.5472 1.0649 1.0749 1.0553 1.4864 0.7911 0.9595 0.5187 0.3423 1.2223 1.0217 0.6732 0.8915 0.9783 0.8663 1.3363 1.3825 1.1905 1.3690 0.7510 0.7335 1.3422 1.0949 0.9204 0.8606 1.3970 1.4596 1.7975 2.1848 1.3996 0.9962 0.8165 1.0960 1.2057 1.1252 1.3607 1.3191 0.7298 0.7159 0.4754 0.7091 1.0038 0.9227 0.8280 1.1217 0.4529 0.2934 0.6804 0.7958 1.2229 1.1592 1.3129 0.9651 1.2382 1.4881 0.8023 1.5627 1.4527 1.8683 0.9235 1.5661 0.9320 0.9346 glycosyl-N-nervonoyl-sphingosine (d18:1/24:1)* 1.0140 1.0011 0.6568 0.7053 0.5230 0.9989 0.4657 0.4910 0.9460 0.9979 1.2689 1.5439 0.8063 0.8346 0.4737 0.4355 1.1619 0.9499 0.7272 1.0154 1.0194 1.0874 1.3359 1.4151 1.1036 1.2290 0.8186 0.6244 1.1205 1.0756 0.8419 0.9091 1.1082 1.1462 1.3257 1.4449 0.8172 1.0598 0.6229 0.2160 0.9939 0.9804 1.2412 1.5167 0.8048 0.7303 0.1809 0.9510 1.0351 0.3325 0.7679 1.0512 0.7266 0.6904 0.1809 1.0000 1.1156 1.1240 1.3581 0.2616 1.2539 1.2533 0.7485 1.0582 1.1110 1.5160 0.2701 1.6292 1.2188 1.1404 glycosyl-N-palmitoyl-sphingosine (d18:1/16:0) 1.4225 1.2822 0.8545 0.8647 0.9584 0.9922 0.6690 0.6936 0.9877 0.8871 1.3482 1.3112 0.8625 0.8392 0.6738 0.6185 1.3843 1.2022 0.9007 1.0078 1.1195 1.1432 1.1021 1.0371 1.0532 1.0692 0.8513 0.6359 0.9773 0.7706 1.1204 0.9862 1.1376 1.0419 1.2274 1.3349 1.1274 0.9067 0.8215 0.8475 1.1637 1.2587 1.2712 1.1326 1.0289 0.9627 0.8892 0.8892 1.0965 0.7872 0.9970 1.0311 1.0082 0.8379 0.7373 0.8923 1.1392 1.0096 1.0001 0.9376 0.9184 0.8421 0.8935 1.0982 1.0927 1.2273 0.9999 1.2159 1.0944 0.9066 glycosyl-N-stearoyl-sphingosine (d18:1/18:0) 1.3609 1.2301 0.7905 0.7642 1.1864 1.1973 0.9961 0.7286 1.1027 1.0039 1.2321 1.2593 0.8082 0.9731 0.8318 0.7543 1.3037 1.0135 0.8341 0.9817 1.2264 1.2435 1.6851 1.4467 1.6764 1.6117 0.7664 0.5959 0.8768 0.7914 1.0039 0.6522 1.1058 0.9708 0.7721 0.8125 0.5959 0.7827 0.5959 0.5959 0.8269 1.1328 0.5959 1.1316 1.1176 0.7286 0.5959 0.5959 1.2379 0.5959 0.5959 0.5959 0.5959 0.5959 0.5959 0.5959 1.0000 0.7737 0.5959 0.5959 0.5959 0.5959 0.5959 0.5959 0.9032 0.9577 1.0290 1.0586 0.5959 0.5959 glycoursodeoxycholate 1.3797 0.7175 0.1668 8.1213 0.2336 0.3088 1.5280 0.7487 2.1225 1.0557 2.9735 0.9318 0.9899 0.6932 7.5323 10.4236 3.4540 11.8330 0.4910 0.3060 0.4994 0.3794 0.1815 0.3267 2.6740 1.3087 0.1509 0.5398 0.1430 0.1131 1.0696 1.6645 1.8595 1.0101 10.1005 1.3632 0.6106 0.8862 0.5043 0.9868 1.4767 1.8650 6.1012 2.7809 0.9370 0.7847 3.2151 0.8430 0.4007 0.9418 0.8346 0.6637 3.4319 0.7242 3.4683 1.8270 0.7008 0.5865 1.5961 1.8480 1.0132 1.0998 0.5758 0.2290 1.6784 2.0837 2.6647 4.7464 0.8616 2.5878 guaiacol sulfate 0.5479 1.3829 0.1174 0.4442 1.0761 1.1766 0.4353 0.1775 0.7932 0.7460 1.0257 0.6526 2.1746 0.5173 1.9337 1.8911 0.5256 0.4857 7.5023 2.0034 0.9743 2.0394 2.1474 0.5657 0.5951 1.0919 0.4589 1.2834 0.2987 0.7775 0.8073 1.1730 1.4919 1.3200 2.5189 2.2658 0.4365 0.4850 1.0835 1.2640 3.0638 1.2357 3.6876 3.0938 1.6205 0.9051 1.0759 0.9241 2.4956 1.3263 0.6187 0.3748 0.9154 0.6601 2.6202 1.7886 1.0050 1.3902 0.2234 1.0901 0.7773 0.5041 0.4681 0.6503 0.8891 0.9950 0.8195 0.9234 1.9371 2.5046 guanidinoacetate 0.7677 1.0094 0.9061 0.9317 1.1816 1.4156 0.9878 1.2290 0.9330 1.4399 0.7869 1.0243 1.0509 1.0175 0.8371 1.4148 0.6317 0.7967 0.8164 0.9277 1.0670 0.6487 1.0969 1.3513 0.9127 0.8357 0.8677 0.7657 1.1363 0.8336 1.0583 0.9906 1.2955 1.4136 1.0490 1.3448 1.1098 1.4625 1.1936 1.1399 1.4766 1.3893 1.0350 1.0957 1.1353 1.4634 0.7416 0.7263 0.5065 1.0712 0.8714 0.9108 0.7925 1.1687 0.7901 0.8873 1.0255 1.2851 1.2825 1.1793 0.8570 0.7925 0.9608 1.2166 0.6321 0.7776 0.8724 0.6965 0.9745 0.7904 gulonate* 0.7852 0.9874 0.7480 1.1850 1.9453 0.8823 1.1923 0.5546 0.4786 0.6466 1.4328 1.2612 1.5364 0.8368 0.7450 0.7768 0.9690 1.0815 0.9192 1.3862 1.0278 0.9766 1.1838 1.0079 0.9921 0.9552 1.0649 0.5090 0.7017 1.0354 1.2980 0.7951 1.6104 1.1488 1.5545 1.2978 0.7374 0.4786 1.0212 1.0000 1.3832 0.8766 0.6532 0.9272 0.4786 0.9585 1.0184 0.7925 0.8187 0.9579 0.6592 0.4786 1.0925 1.3681 1.2160 1.1940 0.4786 0.7826 0.4786 0.7577 0.8306 0.4786 0.4786 1.2485 1.3131 1.0680 1.2183 1.4934 1.2606 0.7080 heptenedioate (C7:1-DC)* 1.9252 2.8102 2.5697 1.7695 0.7785 1.5996 0.5945 1.2124 1.8891 1.7228 1.0670 1.8044 0.4304 1.1977 1.6511 0.9289 0.6791 1.0190 1.0185 0.6849 0.7810 0.9762 1.5536 0.9084 0.7853 0.5841 1.6865 0.7307 0.9815 0.7220 0.9755 0.3482 1.2652 1.2672 0.7934 0.6424 1.3090 0.9321 0.2682 0.4302 0.4566 0.7618 1.3619 1.3497 1.1576 1.3447 0.8038 0.5999 1.6776 0.6943 1.1551 1.0326 1.3468 1.2787 1.9898 1.1040 0.5224 0.6409 0.6124 0.5796 1.1786 0.9942 0.8510 0.9489 0.6219 0.7899 1.3088 1.1078 2.2083 1.0058 hexadecadienoate (16:2n6) 0.8271 1.4304 1.9097 0.8985 0.2038 1.9692 0.4662 0.7724 0.9621 2.8689 0.5107 1.6537 0.3207 1.2777 1.0159 0.9889 0.9028 1.4888 2.0707 0.9662 0.3992 1.1972 1.4808 1.0289 1.0111 1.1351 0.8121 1.8561 2.8648 0.8275 0.4891 0.5351 0.9867 0.8673 1.0657 1.2590 1.5432 1.8027 2.1544 1.0473 0.4433 0.7192 0.7077 0.9256 0.8961 2.4847 0.7681 0.6322 2.3542 1.9199 0.7185 2.2584 0.9183 1.1828 0.3823 0.9527 0.7974 1.5759 1.1157 0.7209 0.3643 0.5853 0.9406 1.3992 0.8526 1.5326 1.4377 2.6201 1.7387 1.6916 hexadecanedioate (C16) 1.4090 2.1409 3.7549 2.0593 0.8570 2.3514 0.5325 1.2502 1.1577 1.2273 1.1241 1.0058 0.7860 0.7969 1.3002 0.8683 0.7119 0.9024 1.3407 0.9519 0.6238 0.9291 0.9931 0.9210 1.4851 1.2625 0.9097 0.8950 1.4692 0.9020 0.5096 0.5597 1.2336 1.2349 1.5481 0.9942 1.2641 1.4218 2.0155 0.8469 1.3782 0.8417 1.4679 1.5564 1.1167 2.4660 0.6748 0.5455 2.4790 0.7939 0.4117 0.4521 0.9836 1.0164 0.4485 0.7096 0.5763 0.5205 0.9749 0.6250 0.7933 0.4909 1.0908 1.9635 2.2826 1.4779 1.6882 3.4626 1.0976 0.8481 hexadecenedioate (C16:1-DC)* 1.2725 1.5894 2.7304 1.6466 0.9029 1.7948 0.6150 0.8715 0.8464 0.8407 1.5347 1.0055 0.9976 0.6241 1.0948 0.8495 2.2062 0.8672 1.6105 0.7438 0.8283 0.8305 1.0024 0.8464 1.3314 0.7630 1.0053 1.1808 1.5771 0.7819 0.8588 0.5516 1.2402 0.8697 1.4876 1.0163 0.9677 1.1026 1.7324 0.7813 1.1204 0.5978 1.2629 1.1274 1.1734 1.0811 0.4332 0.3664 1.4731 0.6908 0.4517 0.3634 1.0833 1.0323 0.6426 0.5049 0.5621 0.3672 0.6329 0.3765 1.2759 0.5168 1.3241 1.0551 1.4368 1.0363 1.2681 2.3079 0.8287 0.4706 hexanoylcarnitine (C6) 0.7405 1.6360 1.0117 1.9182 0.3636 1.3802 0.4978 0.9661 1.0526 1.0789 0.8286 1.9662 0.2824 0.6599 0.5951 0.8299 0.6128 1.0220 1.0343 0.7379 0.3044 0.7249 1.5131 1.2051 1.1993 0.9883 1.6152 1.7311 0.7893 0.4693 0.5347 0.5537 1.6210 1.2555 3.2800 1.9109 0.8777 1.4405 1.1004 1.0564 0.7347 1.1552 0.5991 0.9354 0.9581 2.1627 0.5392 0.7651 1.2126 0.5099 0.9685 1.0817 0.5968 0.6183 0.8263 1.0115 1.1045 1.0029 0.8654 0.6434 0.8652 0.9971 1.0529 1.3520 0.5294 1.1565 1.1313 1.4683 1.4781 1.7441 hexanoylglutamine 0.3354 2.3166 1.7572 1.7321 0.2849 2.0917 0.3855 2.2290 0.8180 0.4730 0.3810 0.7241 0.1327 0.2547 0.4977 0.1327 0.2110 0.5520 3.4769 1.2659 0.1327 0.6142 2.0828 1.7153 1.0000 0.9945 1.0022 1.1011 0.5532 1.8377 0.1327 0.1327 1.0199 1.2771 1.8248 0.7413 1.0426 1.6014 2.3982 1.8241 0.8595 0.9081 0.9574 1.5666 0.5936 1.3672 0.1360 0.3072 2.6203 0.5247 0.4186 0.6870 1.4965 1.2679 0.2899 1.3512 0.6213 0.7329 1.3521 0.8768 0.6093 1.0468 1.2462 4.6859 0.1327 0.6699 3.3264 4.9120 2.1446 0.6176 hippurate 0.7671 0.9590 0.1049 0.4126 1.3112 0.8702 1.2512 0.5082 0.1082 0.0948 0.7918 0.6842 0.8327 0.7222 1.0450 0.7157 1.1266 0.7801 8.3484 1.1614 0.6223 1.3642 1.1919 0.9957 1.0735 0.8486 0.8688 1.4246 1.1214 6.3163 1.0658 1.0043 2.9155 1.1383 1.8526 1.2292 1.7639 1.0021 2.0146 1.5161 2.5198 1.0228 3.2467 0.9979 1.1401 0.6194 0.7534 0.9841 1.7481 0.9666 0.9223 0.6675 2.0320 1.0727 1.2789 0.4648 0.6623 0.8258 0.3486 0.9085 1.4006 1.4795 1.3583 1.0716 0.8735 0.7560 0.9291 1.0640 0.7035 0.5786 histidine 1.2927 1.0988 0.8931 0.9537 0.7653 0.8295 0.9960 0.7945 1.0907 0.9127 0.9452 0.7865 1.0416 1.0250 1.0743 1.0087 1.0040 1.0254 0.8165 1.0304 0.9483 0.9526 0.7860 1.0483 1.0299 0.8626 1.1970 1.1912 0.9067 0.8841 1.0247 1.0627 0.9667 1.1328 0.9135 1.0636 1.1605 1.0493 0.7894 0.8300 1.0744 1.1151 0.8374 0.8946 1.0387 1.0535 1.0675 1.1873 1.1993 1.1108 0.8091 1.0676 0.8743 0.9856 0.9240 0.9557 1.0010 0.9990 1.0765 0.8953 1.0769 1.0426 0.8604 0.7537 0.8719 1.0919 0.9228 0.8846 1.0311 0.9239 histidine betaine (hercynine)* 3.0072 1.2496 0.2913 0.2913 0.5054 0.8588 0.2913 0.2913 1.3395 0.7277 0.2913 0.7266 1.1511 0.4541 0.4984 1.2597 2.7799 1.0000 1.0617 2.1189 0.7216 1.2629 7.0793 1.3837 0.4219 0.2913 0.4195 0.2913 0.2913 0.2913 0.8785 1.2184 0.9791 1.1604 0.2913 0.8180 0.6003 1.3050 0.7178 0.5170 0.2913 0.3772 0.2913 0.8418 1.6387 0.6729 0.4571 0.5312 0.2913 0.2913 1.8669 1.8077 0.2913 0.2913 0.2913 0.2913 0.8909 1.1416 1.4411 1.3944 0.8672 0.3667 0.2913 0.2913 0.2913 0.2913 1.3086 1.3633 1.3594 1.1091 homoarginine 1.1562 1.4730 0.6170 0.5295 0.3363 0.6949 0.9205 0.6409 1.1054 1.0912 0.5491 0.5227 1.1485 1.2609 0.8070 1.2329 1.3124 1.3061 0.6139 1.0246 0.6558 0.6003 0.8419 1.2785 0.9754 1.0684 1.6008 1.9403 0.5209 0.5642 1.0907 1.0277 0.7819 1.0793 0.7946 1.0977 1.4972 1.0390 0.4974 0.6612 1.0778 1.2404 0.9167 1.0090 0.9125 0.9910 1.8968 1.7554 1.1963 1.1545 0.9028 1.3758 0.9048 0.7857 0.7247 0.9174 1.4488 1.5485 1.0574 1.1776 1.2140 0.8433 0.6780 0.8849 0.9461 0.9454 1.0384 0.8846 0.9860 1.0805 homocitrulline 0.8527 1.1994 0.4206 0.2917 0.8766 1.1686 0.3010 0.1760 1.4502 1.3700 0.5358 0.7490 1.3656 2.1019 1.0556 3.0679 0.9659 1.5856 0.7843 2.1590 0.8223 1.6011 1.4345 1.3323 0.4255 1.0199 0.5683 0.9181 0.2287 0.5326 0.9981 1.0019 1.3974 1.6188 0.7056 2.9493 2.0797 1.5535 0.1760 1.3317 0.4488 1.5806 0.5000 1.1056 0.6569 0.6525 4.4169 4.6628 2.2997 1.6041 0.4768 0.5428 1.0000 0.6312 0.4316 0.3639 0.7788 0.5094 0.5375 0.5986 0.6588 0.5304 1.2326 1.0900 1.4719 1.5539 0.9669 1.0499 1.4569 1.5563 homostachydrine* 0.8985 0.7908 0.6345 0.8206 2.0645 1.6235 0.9837 1.2687 0.3455 0.2073 0.8850 0.6828 1.6940 1.8797 1.6738 1.1864 0.7578 0.4774 0.6050 0.3863 2.0799 1.4618 1.5744 1.3470 2.4830 1.4099 0.8713 1.0768 0.1421 0.1586 1.0163 0.6866 1.0871 1.0617 0.6556 1.2346 3.3737 1.6080 0.6319 0.5196 1.9456 1.7425 4.2505 2.2041 2.3241 1.4452 0.6517 0.2693 0.9350 0.8039 1.3523 1.1782 2.5018 1.8404 1.0360 1.0908 0.7937 0.6382 0.7162 0.4168 1.2797 0.7367 0.8789 0.6586 0.5696 0.4415 1.2762 0.9640 1.4346 0.8978 homovanillate (HVA) 0.6329 0.6905 0.6329 1.1646 1.6224 1.1725 0.6329 0.6329 0.7195 0.9033 0.9238 0.9630 1.0316 0.6329 0.8333 0.6329 0.6329 0.6329 1.3551 0.9634 0.6329 0.6329 1.2282 0.6329 0.6329 0.6329 0.6329 0.9684 0.8810 2.1732 1.0663 0.6329 0.6329 0.7437 2.2965 1.7006 1.2114 0.8685 0.8365 0.9227 1.0016 0.7706 1.3708 1.6364 1.5346 1.0000 2.8128 0.8037 0.8937 1.1780 1.4507 0.6329 1.1172 0.8511 1.0439 0.9609 0.6329 0.6329 0.6329 0.7113 1.1804 0.8972 0.8953 0.9519 0.9617 1.0665 0.7194 1.1103 1.9801 1.5753 hydantoin-5-propionate 2.3094 2.0223 1.1633 1.5905 0.5477 1.5566 0.5117 0.5266 0.7396 0.4524 2.2019 1.8255 0.6640 1.8773 0.5496 0.4405 0.5638 0.7339 0.9765 1.3003 0.3555 1.0298 1.3281 1.5403 0.6048 0.7805 1.7989 1.8704 0.4339 0.7901 0.6538 1.0235 2.5274 1.3771 0.6686 1.7363 0.8162 0.9469 1.2077 0.9633 1.1657 1.1573 0.9396 0.8658 1.0812 1.2760 1.1269 1.6149 1.3354 0.8584 0.4003 1.1656 1.8958 0.8713 1.0167 2.4316 0.6394 0.6460 0.4863 1.0000 0.5491 0.5933 0.8393 1.5064 0.3555 0.3555 0.8449 0.3555 2.5040 1.5058 hydroquinone sulfate 0.6380 0.5279 0.0628 3.2093 1.6710 1.1158 0.5136 0.4896 0.4265 1.0649 0.3368 1.3731 0.6734 0.2893 0.2628 1.4591 0.0628 2.4587 0.4557 2.9601 0.6919 0.7904 0.7470 1.0000 1.0616 0.3355 1.3992 0.3782 0.0628 2.0991 0.6858 1.6322 1.3009 1.5147 1.0604 2.5942 0.4902 2.2269 2.7125 1.7756 1.0335 1.2632 2.2312 1.2431 0.6415 0.9183 0.6773 1.3089 0.4537 0.9168 0.4712 1.7484 0.4729 0.8284 1.2321 0.9665 0.1103 1.8221 0.0628 1.1915 0.3222 1.6454 1.1590 1.3535 0.3358 0.5637 0.2297 0.3305 1.3271 1.5535 hydroxyasparagine 1.0438 1.1670 0.9541 0.9996 1.2665 1.2743 0.8330 0.9262 0.5200 0.6541 0.9647 1.1630 0.8420 1.1392 1.0198 0.9919 0.9859 0.9861 1.2860 1.4062 1.0717 1.1188 1.6143 1.4372 0.9134 0.8524 1.2084 0.7953 0.9674 0.8954 0.8719 0.8838 1.0362 1.0004 1.4014 1.3317 1.1126 0.8372 0.9455 1.0391 1.0620 1.0476 1.2164 1.2265 1.1702 1.0513 0.8394 0.9584 0.9734 0.9869 0.9071 0.9577 1.1978 1.1749 1.0130 1.1917 0.8495 0.9533 0.8003 0.8885 0.9072 0.9376 1.1290 1.2547 1.0424 0.8805 1.0395 1.0301 0.9870 0.9706 hydroxy-CMPF* 3.6002 4.0068 0.6460 0.6226 6.0193 7.2979 0.3475 0.3225 2.7033 2.7212 0.4026 0.4581 1.3635 1.3802 0.1327 0.1319 0.3540 0.3730 0.7098 0.7973 1.1514 1.3336 4.9513 5.2931 0.3353 0.2868 0.2855 0.2829 0.8486 0.7715 1.8007 1.5975 1.8689 2.0861 1.2501 1.3698 2.5507 2.4048 0.2823 0.2872 1.2877 2.1715 0.2194 0.3735 1.1037 1.0809 0.5872 1.0153 2.5996 1.4467 1.3555 2.3806 0.3786 0.6017 0.0596 0.0662 3.1518 2.7303 1.0556 0.5969 1.0145 0.9855 0.2933 0.3143 0.3974 0.6040 0.2079 0.3677 2.7370 2.4777 hydroxy-N6,N6,N6-trimethyllysine* 1.0618 1.1562 0.8983 0.9806 0.9275 1.0888 0.9495 0.6028 0.7110 0.6048 0.9302 0.8042 1.0510 0.6856 1.7021 1.0908 1.2273 0.9623 1.6862 1.2425 1.1439 0.7392 0.9444 1.0194 0.7846 0.4702 1.4521 1.0285 1.1464 1.0600 0.8300 0.6055 1.2474 0.8788 1.1884 1.2424 0.9391 0.8765 0.8600 1.2226 0.7193 0.9748 1.2306 1.1666 1.0206 0.9469 1.0054 0.9398 1.1728 0.9946 0.9837 0.8955 1.5529 1.0531 1.3190 1.3291 1.2273 1.2073 0.7819 0.7706 1.2323 0.8941 1.1929 1.1491 0.8692 0.8232 0.7639 0.6338 1.0421 1.0100 hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH)) 1.1432 0.9832 0.8448 0.9956 1.2339 1.2250 0.8364 0.9181 0.6972 0.7180 0.8696 0.9456 0.8281 0.8352 0.9105 0.9390 0.9463 0.7218 1.0044 1.0406 1.1694 1.2412 1.4292 1.5425 0.9252 1.1965 1.1201 0.9849 1.0178 0.9624 1.1003 1.0576 1.4673 1.3426 1.1109 1.1642 0.8750 0.7351 1.1864 1.2611 1.2777 1.1371 1.2460 1.2569 1.1223 1.0871 1.0197 0.8488 0.9113 0.7340 1.0908 1.2493 0.8020 0.8187 0.8453 0.9690 1.1470 1.1817 0.9803 0.9608 0.9630 0.9599 0.9081 1.1025 0.7792 1.0687 0.7227 0.7980 1.1623 1.0807 hydroxyproline 1.2446 0.9913 0.8387 0.6734 2.0914 1.0436 1.4031 0.8535 0.7980 0.7518 0.9427 0.8719 1.0591 0.7217 0.9375 0.7189 1.2043 0.7935 1.2212 1.0634 1.1820 0.8427 1.3931 1.0087 0.6314 0.6766 2.2799 0.7097 1.8120 1.0599 1.2855 0.8807 1.5773 0.7895 1.5890 1.3753 0.9827 0.7769 0.9890 0.8283 0.7996 0.8631 1.3239 0.7014 1.2225 1.1082 2.8927 0.6697 1.2973 0.8492 1.1044 0.6456 2.1962 1.1316 2.1137 1.2027 0.7098 0.5716 3.4847 0.9505 1.4164 1.0110 1.8964 1.3414 1.1676 0.9082 1.2918 0.9651 0.8925 0.5673 hyocholate 1.4760 0.7451 0.6108 1.6323 0.5033 0.3116 0.3116 0.3116 1.1855 0.4466 0.7250 1.4854 1.0000 0.3116 0.6272 1.1168 1.3292 1.0000 0.3116 0.6996 2.9058 2.3858 0.3634 0.6044 2.2280 0.3116 0.3116 0.6935 0.3116 0.3251 0.9445 1.3004 2.4303 0.9809 2.7650 1.5853 0.7256 0.8505 0.8338 1.2834 2.3835 0.8600 1.2389 1.5313 0.4580 0.6735 1.6363 0.6217 0.6880 0.7445 1.3202 1.3299 2.4745 1.8160 1.1568 1.2749 1.1235 0.9167 0.9042 0.8119 1.5728 0.9376 1.3055 1.0825 2.4359 1.0624 0.3684 0.7031 0.5100 0.5438 hypotaurine 1.4910 1.2056 1.0469 1.1040 0.7090 0.8434 0.8032 0.6240 0.9394 0.4224 1.6939 1.3742 0.8582 0.8630 1.6910 1.4645 0.7938 0.7904 1.7433 1.8179 0.9517 0.7668 1.9283 1.2860 1.8072 0.9428 0.7666 0.4589 0.9505 1.0211 1.2461 0.8483 1.0280 1.3166 1.0446 0.9789 1.2252 0.7450 1.1250 1.1926 1.7883 1.6383 1.1778 0.9758 1.0968 0.9835 0.6642 0.6054 1.1695 1.4454 0.6586 0.6531 0.4542 0.4374 1.4543 1.6319 0.2777 0.3314 0.4523 0.6596 1.1590 0.8901 0.8363 1.1970 0.9516 0.9933 1.1723 1.0980 1.1117 1.0067 hypoxanthine 1.4123 0.4512 1.0734 0.4756 1.0085 2.9733 0.9532 1.7095 1.2211 0.9009 0.3887 0.9915 0.5680 0.8997 0.3524 0.3992 2.9665 0.5283 1.0672 0.3445 0.6590 0.1677 1.7458 2.0278 1.2087 0.7723 1.3922 1.9393 0.6343 1.1961 1.3920 0.7485 1.1205 1.1965 0.4722 1.6455 0.6426 0.2673 0.8761 1.1405 0.1782 1.2608 1.9041 1.0002 1.1551 1.6199 1.0518 0.9998 0.7479 0.7960 0.8194 1.9669 0.9230 0.5799 0.4827 1.5549 1.9494 1.2527 0.8544 0.7849 1.5603 1.3613 1.0386 1.5710 1.2295 1.3005 0.7166 0.9058 0.8417 0.7358 ibuprofen 0.2540 0.4711 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 0.2540 1.5289 0.2540 0.2540 0.2540 0.4045 0.4688 0.6533 0.8307 0.2540 0.3047 0.2540 0.2540 73.4662 104.3422 1.1982 1.3510 14.8912 8.7965 0.3764 0.8999 0.7153 0.5016 0.2540 0.8114 2.5209 36.8210 1.0764 0.8871 0.2642 0.6010 0.2540 0.2540 1.0000 2.4957 6.9821 6.2796 4.7118 3.0354 ibuprofen acyl glucuronide 0.0532 37.8749 0.3389 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.6193 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 1.0000 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 162.4490 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 1.6678 1.6361 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.3639 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 0.0532 imidazole lactate 1.0271 0.7396 0.9729 0.8941 1.0693 1.2071 0.6866 0.5399 1.1913 1.1260 0.8667 0.7014 1.3770 1.3560 1.1580 1.4337 1.1344 1.4452 0.7713 0.9658 0.7286 0.8833 1.3417 1.4085 0.7757 0.7359 1.6540 1.3567 0.7769 0.9248 0.7145 0.5860 1.1311 1.1800 0.8239 1.3553 1.3918 1.3221 0.8460 0.7075 0.6728 0.7611 0.6050 0.6672 1.1276 1.2243 0.9969 1.1312 1.1118 0.9640 1.0392 1.1284 1.4681 1.0503 0.9489 0.9113 0.5727 0.5239 0.8505 0.8334 0.7765 0.7210 0.7934 1.0031 1.9122 1.7491 1.3127 1.1957 1.8743 1.2648 imidazole propionate 0.4002 0.8775 1.0000 1.5409 1.3106 1.4031 0.4610 0.4002 1.6510 1.8192 1.7943 1.7185 0.7746 0.8410 0.4002 0.9931 1.0491 1.7489 0.8577 0.7154 0.4643 0.4081 1.0611 0.9189 1.0852 0.6907 1.1999 1.0661 0.7807 0.4002 0.5003 0.4176 4.0124 1.5207 0.9168 1.7931 1.3723 1.4505 1.2120 0.9320 1.2215 1.2175 0.8155 0.7703 1.4602 1.6051 0.6054 0.7336 1.0000 0.7686 0.9160 0.7080 3.1774 0.9706 1.8126 1.3775 0.6772 0.4002 1.0667 0.6643 1.0051 0.8151 0.9820 0.9724 0.9713 0.8546 1.9137 1.2380 1.7573 1.1031 iminodiacetate (IDA) 1.4208 0.9329 1.4447 1.2872 0.8977 0.9751 1.4221 0.9117 0.8822 0.9491 0.8960 0.9174 0.8031 0.8968 1.1431 1.2814 1.1205 1.1018 0.8591 0.8457 0.9632 1.1036 0.9557 1.1229 1.2265 0.8709 1.0319 2.5881 1.0451 1.0237 0.9854 1.0146 0.9459 1.7700 0.9521 1.0731 0.8093 0.7412 0.9451 1.0229 0.7273 0.7386 0.7457 0.7752 0.7810 0.9004 0.8910 1.2825 0.9391 1.3295 1.0653 1.0136 1.0316 1.1109 1.1430 1.2393 0.9027 0.9670 0.9956 0.8413 1.1319 1.1036 1.1196 1.0044 0.8024 0.8522 1.4151 1.3292 1.4120 1.2298 indole-3-carboxylate 1.7373 1.4748 0.8201 0.3650 0.9645 0.3650 0.3650 0.3650 0.8687 0.3650 1.2506 0.3650 0.6713 0.3650 1.2756 0.3650 0.7410 0.3650 1.3120 0.3650 0.3650 0.3650 1.0355 0.3650 1.4970 0.5779 1.4957 0.9514 0.8045 0.3650 1.3714 0.3650 0.8692 0.3650 0.3650 0.3650 1.7074 0.6453 3.0414 0.8343 1.5767 1.8351 1.3152 0.9038 1.2239 0.5836 1.0390 0.4991 0.9789 0.3650 1.0335 0.4241 1.4680 1.2203 1.9979 1.7990 0.9060 0.7312 0.7973 0.5384 0.8405 0.4560 0.9304 1.0211 1.4908 0.9243 1.1391 1.0431 1.0433 0.7856 indoleacetate 0.2566 0.2449 0.7295 0.9133 0.8685 0.8247 1.0022 0.6955 1.3131 1.0655 0.9924 0.9978 1.4784 0.6609 1.7971 1.2872 0.5363 0.4447 1.3571 0.7319 1.0885 1.1375 1.7694 1.0521 1.2722 0.8690 1.9888 1.0698 0.4689 0.3885 0.8548 0.6665 2.0916 1.6467 1.0868 1.0678 1.8292 1.2612 0.8467 1.0877 2.3603 2.2193 2.1753 1.2000 1.3108 0.9664 0.7692 0.6589 1.4135 1.2630 0.8195 0.4708 1.8548 1.3835 1.8643 1.0336 0.8376 0.7004 0.3984 0.4661 1.7404 1.1394 0.8914 0.8202 1.4512 0.8461 0.9485 0.8825 0.6559 0.4024 indoleacetoylcarnitine* 5.5429 3.5391 0.6192 0.3843 0.3365 0.3365 0.7998 0.6685 1.8774 0.3814 0.3925 1.3838 1.0134 0.4241 0.3365 0.3365 0.5659 0.3365 0.6288 0.3365 0.4672 0.3365 1.3487 0.5660 8.4613 4.9098 2.7071 1.6591 0.3365 0.3365 1.7251 1.3193 5.3711 2.2765 0.7664 0.9866 0.6507 0.4386 0.5271 0.3365 1.1474 3.5868 1.5282 0.4066 1.9243 2.1856 1.2100 1.2732 0.5520 0.4901 0.4820 0.3365 1.1362 0.8152 0.3365 0.3365 1.2583 1.0000 0.3365 0.3365 1.3808 0.3365 0.3365 0.3365 0.3365 0.3365 0.9996 0.8641 0.3365 0.3365 indolelactate 0.9939 0.8324 0.6033 0.8038 1.0106 0.9372 1.3286 0.5917 0.6613 0.4562 0.9289 1.0221 1.4365 0.7815 1.3121 1.0693 1.3487 1.0061 1.3475 1.2797 1.1553 1.2934 1.1130 1.0135 0.8559 0.6754 1.0977 0.8871 0.7525 0.8995 1.2550 0.8277 0.9904 0.9642 1.1469 1.3597 1.3747 1.0455 1.1673 1.0723 1.1377 0.9829 1.2420 1.0695 1.1204 0.7715 1.5663 1.3022 1.3733 0.9793 1.1554 0.8360 1.2872 0.8876 0.2428 0.7317 0.6915 0.5788 0.6620 0.8255 0.8217 0.8428 0.8892 0.8002 1.7870 1.2295 1.0171 1.1831 0.8755 0.7819 indolepropionate 0.3413 0.9322 0.0377 0.0288 3.6044 3.8525 1.0294 1.2413 0.1595 0.3806 0.7627 0.9706 2.0968 3.0429 0.7200 1.2607 0.7905 2.3215 3.9296 4.3714 5.8857 6.5171 1.6080 5.5814 0.4617 1.0520 0.1833 1.4771 0.9299 3.6726 0.5947 0.9655 0.1624 0.3115 0.8047 1.2397 1.3335 2.0487 4.4798 2.8760 0.9618 1.2351 2.4903 2.1910 1.0382 1.5992 0.1835 0.9326 0.1978 0.7289 1.2816 2.4173 0.6126 1.8775 0.2649 0.8778 0.3887 1.6339 0.3463 1.9244 0.8078 1.6682 1.9177 0.7807 0.7681 0.8224 0.5970 0.8606 0.4596 1.2192 inosine 0.5993 0.6813 0.9973 0.4214 0.8468 2.6678 0.8455 1.0246 2.0824 0.8762 0.4214 1.0779 0.5955 0.4214 0.7048 0.4214 16.8491 0.4214 0.4214 0.6775 2.5245 0.4214 1.8454 1.0044 1.0027 0.7442 0.9291 1.2906 0.8443 1.9216 2.8053 0.4214 0.5787 0.4214 0.4214 1.2237 0.4214 0.4214 0.6229 0.9399 0.4214 1.5541 1.2935 0.9079 1.0099 1.1815 0.6732 0.8539 0.6276 0.5481 0.9901 1.4295 1.0218 0.7702 0.6490 1.5988 1.6799 1.1493 0.7547 0.9836 2.0495 1.8169 1.4890 1.7298 1.1560 1.3982 0.7098 0.6833 1.2681 0.9013 isobutyrylcarnitine (C4) 1.5348 0.6175 0.4992 0.6074 1.2699 0.6920 0.5469 0.3141 0.9157 0.2803 0.9988 0.7823 0.8467 0.4091 2.4244 1.2599 1.5883 0.5069 0.6970 0.9460 1.3104 1.2933 1.0352 1.0012 1.3646 1.0300 1.1463 1.0493 0.4568 0.6241 1.7291 1.0458 2.9288 2.1842 0.5784 1.0603 1.1093 0.6544 0.8698 0.7303 1.3346 1.0025 1.1085 0.8278 1.8037 1.0582 2.8411 2.2757 2.4327 0.7462 1.0603 0.5485 2.4308 1.0964 1.1896 1.2329 0.9975 0.5580 0.5728 0.7025 1.7220 0.9659 0.7372 0.9473 0.9219 0.6763 0.4405 0.4017 1.0759 1.3956 isobutyrylglycine (C4) 1.6194 0.6066 0.6168 0.7561 3.3116 1.4391 1.2651 0.8313 0.6066 0.6066 1.6304 0.8869 3.3343 0.6066 0.6066 0.8274 2.1643 0.6066 0.8383 0.9562 2.2348 1.4890 0.6614 0.6736 0.9773 0.6984 0.8513 0.6066 0.8166 1.9203 1.7260 0.9575 2.2255 1.4089 1.0227 1.6603 1.0147 0.8794 0.7190 0.9326 1.9238 1.1557 0.9010 0.7314 2.0893 1.2521 2.2823 1.4379 1.5439 1.4373 0.7191 0.6406 1.3780 0.9195 0.9681 0.9853 1.3259 0.8543 0.6940 1.0196 1.4712 1.1315 0.8441 0.8783 0.9744 0.6732 1.1037 0.7857 1.1142 1.0337 isocitric lactone 0.4746 1.9893 0.4746 0.4746 0.4746 1.9838 0.6937 1.2109 0.8859 0.9402 0.4959 1.2433 0.4746 1.1107 1.6387 1.1567 0.4746 0.5709 1.6615 0.9852 0.5899 2.4683 0.8136 1.0000 0.4746 0.4746 0.5455 0.4746 0.4746 1.5618 0.4746 0.4746 0.4746 0.7205 1.2722 0.9899 1.0000 1.5864 0.4746 0.4746 0.6950 0.7379 1.0441 1.0942 0.4754 0.4746 0.4746 0.7158 1.8424 0.9545 0.6372 0.7884 1.4926 0.8788 0.5614 0.5701 0.4746 0.7097 0.4746 0.5758 1.2100 1.2564 0.5420 2.3374 1.5943 1.6787 2.5365 2.6700 2.3150 1.1022 isoleucine 1.1338 0.9257 0.9896 1.1558 0.8934 0.8567 1.3496 1.0597 0.9881 0.9004 1.1745 1.0104 0.7187 0.7534 0.9805 0.8163 1.0224 0.9545 0.9447 0.9735 1.2143 1.2127 0.9099 0.8820 1.1149 0.9285 1.2361 0.9374 1.0212 0.9874 1.0223 1.0410 1.4309 1.1553 1.1981 1.1539 1.1312 0.9187 0.8254 0.9781 1.1756 1.0278 1.0744 0.9808 1.1263 0.8989 0.8851 0.9776 1.2129 0.8788 0.8896 0.8606 1.1926 0.9146 1.0735 1.0698 1.0406 0.9266 0.9865 0.9592 1.0618 1.0202 0.9743 0.9162 1.0894 1.0325 1.0135 1.1621 1.1602 0.9665 isoursodeoxycholate 0.6616 0.9940 3.2495 1.4919 0.2233 0.5765 1.7139 0.9236 3.6579 0.8858 0.4903 0.1348 1.2808 1.1792 5.9771 5.7234 10.0130 7.1466 0.6395 0.6343 2.0306 1.7630 0.9150 0.6534 3.4595 2.5040 0.4404 1.0060 0.2103 0.1959 0.7033 0.6193 3.6918 0.6781 2.3775 10.7610 0.6876 0.4602 0.3665 0.3964 2.8547 0.9753 0.8775 1.3529 3.3577 5.4059 3.0737 1.4854 0.2954 3.1651 2.0486 1.0247 4.5214 0.5788 7.3703 0.5787 2.2095 0.6898 1.5467 0.7784 0.7351 0.3343 0.8236 0.2712 0.7776 2.1483 1.3590 0.8176 1.7546 1.3315 isovalerate (C5) 1.0618 0.8022 0.7539 1.0192 0.6022 0.9153 1.1243 1.9142 0.8171 0.5432 0.8238 1.0559 0.8775 0.6668 1.2263 1.0356 1.1123 0.8721 0.7816 1.1497 0.8137 0.8183 1.3755 1.3193 1.1770 0.8670 0.8169 0.2577 1.2732 0.9808 1.4712 1.1163 0.9101 1.1523 1.0689 1.2576 0.6220 0.5189 0.6321 0.8921 1.0323 1.1087 1.1895 0.9485 1.0469 0.8857 0.7323 0.9007 1.0142 1.2785 0.8698 0.6364 1.1562 0.8880 0.7825 0.8792 1.1822 1.0721 0.9858 0.8527 1.5446 2.2281 1.0576 1.4818 1.6075 1.1153 1.1243 0.7708 1.1940 0.8615 isovalerylcarnitine (C5) 1.3265 0.7312 0.6475 1.0243 0.6737 1.0881 1.0686 0.8275 0.4797 0.2777 0.7058 0.9626 0.9029 0.4402 1.9824 1.3024 1.2778 0.8886 1.0422 1.1314 0.7817 0.4916 2.5608 1.9213 1.1847 0.5691 1.8997 1.0129 0.9871 0.7916 1.9100 1.1857 1.3488 1.0795 0.3924 0.7828 0.8007 0.4528 0.5452 0.7009 1.1020 1.3465 0.9323 0.4686 0.8059 0.9825 0.9305 1.0397 0.9944 1.5277 1.3331 1.0995 1.8594 1.1088 0.6925 1.0623 1.3131 1.0707 0.7705 0.5199 1.4507 1.0197 0.9990 1.0803 1.2685 1.0010 0.6859 0.4697 1.1269 0.8159 isovalerylglycine 1.0281 0.3699 0.3699 0.3699 3.7272 1.3370 0.5401 0.3699 0.3699 0.3699 1.0000 0.6867 2.5591 0.3699 1.2520 0.4250 1.2077 0.3699 0.3699 1.4789 0.5518 0.6603 0.3699 0.3699 0.4636 0.3699 0.3699 0.3699 0.8308 2.1435 2.0694 0.3699 1.5711 0.6490 0.3699 0.6200 1.2372 0.7857 0.9693 1.0123 2.8432 1.2003 0.8662 0.8295 1.7614 1.0315 2.8272 1.8333 1.1254 0.8572 0.8631 0.6432 4.3939 2.0300 1.0470 0.8026 1.1681 0.8644 0.9284 0.6658 2.5201 1.2384 0.8389 0.7557 1.1052 0.8815 0.8790 0.8260 1.1477 0.9877 kynurenate 1.3821 0.9629 0.7939 0.7923 1.5362 1.3712 1.4948 0.3917 0.4496 0.3620 0.7439 0.8273 0.8463 0.5989 1.5770 1.0371 0.8725 0.5670 1.1944 1.5989 1.0439 0.8319 1.4862 1.1719 0.6253 0.6115 2.2871 1.2659 0.5929 1.8980 1.8703 0.8196 1.8866 1.2217 0.7994 1.1059 0.9984 0.6366 1.0274 0.8517 1.1860 1.0016 1.0117 1.2174 1.3864 1.1184 1.4171 0.7777 1.0108 0.5643 1.0792 0.9759 1.6937 1.2315 1.8723 1.4305 1.1073 0.8160 0.8179 0.8988 0.9647 0.7378 1.0225 0.9576 0.7170 0.6525 0.8033 1.4631 0.9430 0.9367 kynurenine 1.0248 0.9998 1.0815 0.9830 1.4154 1.0546 1.0002 0.7457 0.5764 0.4798 1.0267 0.9656 1.0289 0.7724 1.1553 0.9524 1.2009 0.8961 1.2936 1.4695 1.0008 1.0244 1.2029 1.0686 1.0514 0.8597 1.2143 0.9189 0.7773 0.8687 1.1535 0.8066 0.8011 0.9598 0.8780 0.9392 1.1125 0.9481 0.8245 0.9040 1.1312 1.3142 1.3953 1.3400 1.2092 0.9652 0.8893 0.9815 1.1062 0.8916 0.9737 0.9405 1.6360 1.2873 0.8128 1.3439 1.0057 0.8674 0.8720 0.8388 0.9449 0.8671 1.0949 0.9918 1.2923 0.9943 1.2023 1.4894 1.1270 1.0484 lactate 0.9130 0.8798 0.8175 0.7915 1.2149 1.2207 1.1246 1.4672 1.3648 1.3092 0.9677 1.2430 1.5174 1.3196 0.6153 0.5550 0.9780 0.7970 1.1052 0.8902 1.0220 0.9268 1.0265 0.9153 0.7381 0.7326 0.6849 0.8524 1.5294 1.1494 1.1558 1.0978 1.3486 0.5684 0.6646 2.0569 3.5877 0.5747 1.4489 1.0329 1.0089 0.7992 1.7747 1.0759 0.7992 0.9911 2.0327 2.5839 0.8699 0.8422 0.8382 1.5195 1.7938 1.1497 0.8882 0.5786 1.0163 0.8531 0.6385 0.5052 0.9266 0.9018 1.2681 1.1671 1.4125 0.9222 0.8592 1.0689 0.7570 1.0772 lactobacillic acid 0.7764 1.1745 2.7946 1.0538 0.4999 2.4981 0.5896 0.9153 1.9123 2.8506 0.5741 2.5024 0.3362 1.0444 1.0411 0.8959 0.6751 1.2127 1.5626 0.6800 0.6974 1.7412 1.9407 1.3961 1.0886 0.9589 0.7271 1.3966 1.7917 0.5718 0.5849 0.2457 1.1651 0.8676 0.7566 0.7901 2.1565 1.4133 1.2992 0.6630 0.8132 1.2210 0.7842 1.5450 1.5159 2.8182 0.9733 0.4785 2.3341 0.8773 0.7101 0.9108 1.4206 1.1194 0.6290 0.9171 0.5215 0.8439 0.9353 0.6054 0.3799 0.6453 1.0267 1.6477 0.7704 1.3602 1.0822 2.3851 2.4951 1.3354 lactosyl-N-behenoyl-sphingosine (d18:1/22:0)* 2.3276 1.5670 0.3123 0.3123 0.3123 0.9917 0.3123 0.8694 0.8418 0.3123 0.9039 1.4413 0.8583 0.8882 1.0000 0.8546 1.0110 0.8395 1.6382 1.5036 0.9799 0.3123 1.3271 1.8335 0.7120 0.9151 0.3123 0.3616 0.5629 0.3123 0.3123 1.0318 1.8667 2.3025 1.3770 1.4712 0.3123 0.3123 0.3123 1.0427 0.3123 0.5656 0.3123 1.0318 1.5107 0.3123 2.0034 2.2680 0.3123 0.3123 0.9825 1.0175 0.3123 0.5613 0.3123 0.3123 0.3123 0.3123 0.3123 0.8066 0.9597 0.3701 0.3123 0.3123 1.2587 0.9572 0.3123 0.3123 1.4071 0.3123 lactosyl-N-nervonoyl-sphingosine (d18:1/24:1)* 1.3098 1.3591 0.8903 1.0158 0.9891 1.0109 0.5679 0.6008 0.5117 0.4480 1.0299 1.3272 1.2844 1.2907 0.4355 0.4238 1.3535 1.2015 0.6564 0.8404 0.6234 0.6781 1.5576 1.7698 1.0281 1.0709 0.7976 0.7089 1.0211 0.9639 0.7552 0.7110 0.9443 1.2572 1.5675 1.9931 0.8644 0.6574 0.8368 1.0154 1.0496 1.0092 1.1526 1.3123 0.9148 0.8842 1.0293 1.0532 0.9908 0.7519 0.7896 0.8440 1.1062 1.1554 0.7794 0.8358 0.7700 0.6221 1.1409 0.9661 1.1351 1.1170 0.7775 1.0402 1.1759 1.2688 0.9627 0.6655 1.5614 1.5318 lactosyl-N-palmitoyl-sphingosine (d18:1/16:0) 1.3579 1.3104 0.9745 1.0269 0.9911 1.0371 0.6231 0.6270 0.7613 0.7618 0.9481 1.3008 1.2865 1.4222 0.6122 0.5920 1.1994 1.0954 0.7191 0.9757 0.6692 0.8148 1.3529 1.5078 1.0691 1.1351 0.9747 0.8560 1.0089 0.9391 0.8419 0.7850 1.1692 1.2434 1.5314 1.6912 0.7684 0.7478 1.0035 1.1256 0.9990 1.0963 1.1286 1.1842 0.8816 1.0212 1.1181 1.0922 0.9769 0.9212 0.8327 0.8804 1.2149 1.3348 0.8014 0.9940 0.6894 0.7461 0.8965 1.0010 0.8314 0.9245 1.0372 1.2881 1.1025 1.2815 0.8364 0.8022 1.3051 1.2217 laurate (12:0) 0.8113 1.1933 2.0752 0.9333 0.9599 3.0126 0.5051 0.6590 1.1994 2.0488 0.7243 1.5965 0.3846 0.7323 0.9062 0.8077 0.7436 0.8631 2.0492 1.0950 0.6361 1.2985 2.0136 1.3194 1.3546 0.9937 0.5968 1.2849 1.4675 0.6986 0.6484 0.4438 1.4337 1.0063 1.2658 1.3469 1.9754 1.8041 1.8764 0.8409 1.2798 0.7726 0.9413 1.2365 0.8622 3.0496 0.7826 0.6029 1.8415 1.0344 0.6151 1.0001 0.8230 1.2624 0.4027 0.8740 0.7291 1.0651 0.6038 0.4260 0.4846 0.6477 0.8733 1.1269 0.9999 1.4814 1.3789 2.4466 1.8149 2.3125 laurylcarnitine (C12) 1.1338 2.0170 1.0174 2.1835 0.3227 1.4603 0.5868 0.8231 0.7294 0.6256 1.0597 2.2693 0.2180 0.4703 0.5116 0.7894 0.5961 1.0228 1.5163 1.1824 0.3553 1.7387 1.1563 1.1470 1.0237 0.9258 1.4925 1.0381 0.8998 0.3645 0.4656 0.4966 1.0787 0.8862 2.7039 0.9826 1.1308 1.4984 1.0281 1.0148 0.9689 1.0963 0.6547 1.1367 1.4541 2.8298 0.4217 0.5957 2.0240 0.3587 0.5714 0.9185 0.7514 0.5330 1.1046 0.9852 0.6484 0.6249 1.0198 0.5983 0.5251 0.6249 0.7288 1.0176 0.7786 1.4383 1.6013 2.0287 1.9216 1.3109 leucine 1.3690 1.1592 0.9074 1.0999 0.8709 0.8407 1.2746 0.9146 0.9868 0.8284 1.2667 1.0142 0.6930 0.8731 1.0419 0.8611 1.1565 1.0516 0.9135 0.9494 1.0132 1.1495 0.9405 0.9707 0.9737 0.8642 1.2592 0.9730 0.8837 0.9616 1.0550 1.0511 1.3900 1.2300 1.1410 1.1680 1.1649 0.8414 0.8598 1.1210 1.5826 0.9574 1.0005 0.9633 1.4658 0.9087 0.9900 1.1068 1.1779 0.9030 1.0571 0.9838 1.4790 1.0312 0.9056 1.0486 1.0135 0.8894 0.9609 1.1495 0.9995 0.8711 0.8490 1.0672 0.9594 1.1638 1.0375 0.9963 1.1535 0.8374 lignoceroyl sphingomyelin (d18:1/24:0) 1.1024 1.0039 0.8023 0.8313 0.9103 0.9338 0.9021 1.0167 0.8197 0.7134 0.8746 0.9931 1.1891 1.2195 0.8858 0.9469 1.0095 0.9878 0.8953 1.0173 0.9470 1.0249 1.1050 1.1146 0.8623 0.8837 1.0314 0.9382 1.1348 1.0958 0.9961 1.1182 1.1574 1.1813 1.1446 1.3701 1.0016 0.8970 0.8860 0.8686 1.1188 1.0540 0.9984 0.9828 1.0929 1.0165 1.6298 1.5928 1.1461 0.8246 1.1359 1.1394 0.8017 0.7164 0.7310 0.8926 1.3962 1.2184 1.0687 1.0651 0.7100 0.7119 0.7895 0.9030 1.1733 1.3353 0.8727 0.9051 1.3124 0.9763 lignoceroylcarnitine (C24)* 0.9954 1.6896 0.7230 1.3834 0.7120 1.2023 0.5046 1.0785 0.4884 0.6108 1.5422 1.4983 0.6138 1.0278 1.1085 1.0451 1.0046 1.2230 1.3436 1.1684 0.7648 0.9804 1.9380 1.6451 0.8140 0.6665 0.6345 0.5062 0.4318 0.4339 0.7415 1.1190 1.0693 1.0521 0.6575 0.6528 0.6710 1.2115 1.4622 1.2529 1.2149 1.3695 1.1823 1.1089 1.6067 1.1797 2.5729 1.0066 0.9934 1.0466 1.1072 1.5771 0.7438 0.7579 0.4044 1.0997 1.0437 0.9500 0.5153 0.8688 0.7374 0.7513 0.6055 0.6031 0.6573 0.8572 0.7572 0.7556 1.5312 0.7548 linoleate (18:2n6) 0.4499 0.9842 2.2172 0.9303 0.2762 1.7986 0.4507 0.7845 1.2944 3.0052 0.3993 1.3835 0.3596 1.3549 0.9704 0.9231 0.8266 1.2556 1.8906 1.0158 0.4299 1.2709 1.7425 1.2390 0.9475 0.9712 0.6388 1.3033 2.0220 0.7412 0.4408 0.4125 1.5135 1.0304 1.2500 1.3035 1.3938 0.9944 1.7410 0.9351 0.3629 0.9647 0.5184 1.0056 1.0802 1.6992 0.6068 0.4154 1.7889 1.3218 0.5461 1.1839 1.1534 0.9577 0.2584 0.7885 0.6688 1.0403 1.0131 0.8599 0.2710 0.5018 0.8140 1.3601 0.7094 1.1854 1.0313 2.1973 1.4006 1.2373 linolenate (18:3n3 or 3n6) 0.4229 1.0592 2.2228 0.7159 0.2428 2.0228 0.4194 0.6396 1.2170 3.4826 0.3133 0.8798 0.3088 1.1360 1.0690 0.8292 0.7695 1.0872 1.9766 0.7530 0.3454 1.1736 1.4809 0.9517 1.1969 1.1853 0.5409 1.2044 2.0453 0.7135 0.3950 0.2736 1.6046 0.9106 1.0483 1.0987 1.3777 1.1099 2.0225 0.8477 0.4130 0.8285 0.5325 1.0109 1.0752 1.9659 0.5794 0.4050 1.4751 0.9795 0.6174 1.5216 1.0653 1.1235 0.2545 0.8284 0.8072 1.3677 0.9891 0.7289 0.3726 0.5197 0.9244 1.4342 0.9216 1.4258 1.1117 2.6944 1.5985 1.3612 linolenoylcarnitine (C18:3)* 0.7877 1.2646 1.6229 1.0875 0.3630 1.0930 0.5670 0.6452 0.6664 0.6967 1.2034 0.9908 0.6685 0.8562 1.0223 0.6651 1.3792 1.2619 1.5994 1.0490 0.9961 1.4552 1.1378 1.0039 1.2495 1.5257 1.2303 1.1967 0.8390 0.6527 0.7555 0.5224 0.8978 0.9742 1.7756 0.8131 0.3630 0.9455 1.4287 0.3630 0.3630 0.7530 0.3630 0.8332 1.4914 1.3743 0.3630 0.3630 1.4662 0.3630 0.5112 1.0545 1.1707 0.9034 0.3630 1.0986 0.6804 0.3630 1.1815 0.3970 0.8935 0.3630 0.3630 1.6520 0.5805 0.8631 0.3630 1.4759 1.9469 0.7771 linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]* 1.3758 1.6279 1.5473 1.1279 1.1861 0.9951 0.7241 0.9674 1.0049 0.8592 1.4100 0.7596 2.3994 1.4697 0.9588 0.8159 1.5650 0.8366 0.8234 0.9655 0.4127 0.7836 1.1976 0.8884 0.8774 0.8339 1.1876 3.2139 1.7637 1.6322 1.3347 0.8642 0.8630 0.9611 1.4117 1.3272 0.3668 0.3668 0.3668 0.3668 0.5026 0.3668 0.3668 0.3668 0.3668 0.3668 0.3668 0.3668 0.7460 0.3668 0.3668 1.0000 0.3668 0.3668 0.3668 0.3668 3.4125 2.5613 0.3668 0.3668 0.3668 0.3668 0.3668 0.8221 2.0495 1.5710 0.3668 0.3668 0.3668 0.3668 linoleoylcarnitine (C18:2)* 0.6631 1.1018 1.1830 1.1087 0.4289 1.0338 0.5017 0.7026 0.6070 0.7216 1.0628 1.2032 0.7325 0.9828 0.7655 0.6814 1.1334 1.0740 1.2855 1.1423 0.8012 1.2225 1.0423 0.9911 1.0089 1.0702 1.1752 1.0832 0.8265 0.5617 0.6153 0.7089 0.7913 1.0470 1.4739 0.9453 0.5881 0.8567 1.1735 1.2896 0.8695 1.2741 0.7633 1.0649 0.9340 1.3096 0.4476 0.4037 1.3683 0.8329 0.7424 1.0751 1.4280 0.9393 0.7298 1.0004 1.0565 1.0043 1.1299 1.0513 0.8387 0.9818 0.7251 1.3972 0.8500 0.9996 0.6629 1.2126 1.4449 1.0028 linoleoylcholine* 0.1752 0.2052 0.1758 0.4211 0.6472 0.3842 1.0117 0.3860 0.2266 0.4808 1.9922 0.6989 2.0738 1.6834 1.0000 1.3384 0.9209 1.1665 1.1349 2.0393 2.2338 1.3447 1.0429 1.0532 1.0281 0.5853 0.3749 0.1444 0.4149 0.5756 1.4056 1.5181 0.8990 2.1747 1.4481 0.2842 0.6295 1.0959 0.8642 1.4164 1.2063 3.0819 1.5480 1.4170 1.7155 0.2489 1.6200 1.0000 0.3700 0.2100 1.4864 1.1809 0.7506 0.7907 0.8654 0.5597 2.6341 2.5342 1.4802 1.2979 0.1947 0.1444 0.2224 0.8288 1.4543 1.1978 0.4224 0.5226 0.1444 0.8713 linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]* 0.9030 0.8345 0.9231 1.0876 0.2270 0.4996 0.3792 0.9738 0.6954 0.8874 1.4300 0.8230 1.1125 2.2143 1.2929 0.8795 3.7142 2.0274 1.2734 1.9712 0.5255 2.0534 1.0262 1.2598 1.0429 1.3884 1.0483 0.4348 0.9000 0.8115 0.7237 1.2560 0.4864 0.8928 1.6432 2.3363 0.1974 0.3955 1.1034 1.1704 0.5510 1.2977 0.9125 0.8722 2.1231 0.8013 0.6653 0.9386 1.3318 2.5181 0.7319 1.3843 2.3876 1.0033 1.1342 1.7854 1.1590 0.1974 0.4297 1.4897 0.5878 0.3034 0.5680 1.6336 0.9512 2.4260 0.1974 0.1974 0.1974 0.9967 lithocholate sulfate (1) 1.0901 2.0537 0.4265 0.2317 0.7325 1.2430 3.8604 4.2741 0.1041 0.1041 1.1460 1.3090 1.6395 1.9709 0.7290 0.7307 1.0352 0.1480 1.3290 1.0000 0.4272 0.7510 0.7235 0.6145 0.9099 0.4453 0.2484 1.3734 3.5688 1.4753 4.7201 3.7363 0.4049 0.4782 0.6826 1.7340 1.0387 1.0142 3.1439 0.6768 0.7007 0.6865 1.4217 1.2620 2.0541 0.7152 0.7854 0.7893 0.3892 0.7218 0.7930 1.0347 0.2422 0.7675 2.1814 1.0011 0.8720 0.3274 0.6068 1.0969 1.3476 0.9989 1.6888 1.2089 1.2405 3.6345 0.4551 0.5251 1.2202 1.0911 lysine 1.5887 1.2637 1.0805 0.9899 0.9403 0.8962 1.0170 0.8578 0.8950 0.7325 1.2187 0.8063 1.0010 0.8950 1.3058 0.9831 1.2681 1.0004 0.9019 0.8721 1.0122 0.6903 0.9671 1.0437 1.0954 0.8065 1.2714 1.1407 0.9203 0.7119 1.2054 0.9996 1.1155 0.9697 1.0117 1.0324 1.2987 0.6895 0.8725 1.0479 1.0673 1.0057 1.1452 1.0546 1.2916 1.0061 1.2888 1.1959 0.9943 0.8555 0.9785 0.9652 1.1297 0.8661 1.2119 1.0799 1.2694 0.9793 1.1016 0.8210 1.2195 0.8243 0.8755 0.8082 0.8927 0.7160 1.0687 0.8500 0.9236 0.7543 malate 0.8689 1.0312 1.0138 0.9999 0.9207 1.4028 0.9276 1.2786 1.0304 1.0745 0.9228 1.2143 0.9675 0.8735 1.0159 0.9553 0.6905 0.8854 1.5340 1.5114 0.8764 0.8443 1.6414 1.5631 0.9830 0.8884 0.9420 0.4304 1.3133 1.1906 0.9401 0.8381 1.0001 1.0787 1.2288 1.4408 0.7565 0.8103 1.2254 1.4459 0.9326 0.9303 0.8942 0.8326 0.9907 1.0440 0.7409 0.6962 1.0311 0.7104 1.0621 1.2168 1.0093 1.0713 0.9088 0.7825 0.8870 0.7856 0.9553 0.7909 1.2123 1.5312 1.0870 1.3400 1.0467 0.7738 1.0313 1.1319 1.1376 1.1267 maleate 0.9445 0.8390 1.0737 0.8929 0.8738 1.4120 0.8050 1.2109 0.8289 0.9417 0.9930 0.9081 5.0296 0.9131 1.0650 1.0088 0.6427 0.7688 1.1772 1.1671 1.0070 0.9024 1.2829 1.3327 0.8259 0.8188 0.8844 1.0678 1.0268 1.0270 0.8877 1.0311 1.0716 0.9110 1.0362 1.0780 0.8828 1.1108 1.0322 1.1945 1.2512 1.1233 0.9801 0.9778 0.9060 1.1223 1.0746 0.6240 1.0199 1.2273 0.9683 1.0700 0.9801 0.8264 1.0205 1.0237 0.8637 0.9301 0.5949 0.9725 0.7329 0.9056 1.0419 1.3852 1.4660 1.1078 0.7937 1.9326 0.8914 0.9004 mannitol/sorbitol 1.9498 1.0066 0.9906 0.8625 9.0882 0.9801 1.6624 0.8910 0.9132 1.6709 0.9709 1.0172 8.9892 0.9690 0.8047 1.0108 0.9475 0.9928 1.5749 1.3271 1.0667 0.9473 9.1058 1.1108 0.6194 1.0784 0.9681 0.7896 1.2199 1.0808 1.4369 0.7693 0.8634 0.9934 0.9932 1.0527 1.0135 1.0093 0.6725 0.9341 1.0015 0.8542 1.2090 1.0320 1.2963 0.9274 0.8751 0.9021 0.7570 0.9003 0.9685 0.8438 0.7714 1.0151 1.6737 1.2589 0.9985 1.1330 1.2755 0.8551 1.3484 0.9188 1.0022 1.0382 0.9791 0.9231 1.0504 1.1143 1.0273 0.8877 mannonate* 0.9975 0.8107 0.8615 1.1078 1.1202 1.1139 0.8811 1.1542 0.6142 0.6121 1.0968 0.9804 0.9883 0.9669 1.0126 1.0824 1.2137 1.0100 1.0025 0.9327 0.8607 1.1742 1.4020 1.0408 0.5263 0.6785 0.8888 0.7390 0.8193 1.0430 0.9426 1.0158 1.0494 1.2632 0.9299 1.0740 1.1490 1.6840 0.8296 0.8695 0.8147 0.8407 0.9199 0.9651 1.9991 1.0759 0.8999 0.9501 0.9916 0.7886 0.9033 1.7765 1.4232 0.9000 0.9364 1.4482 2.0684 1.0596 0.9209 1.0084 0.9011 1.8861 2.3046 1.2560 0.7526 0.6378 1.0713 1.2366 1.1731 1.2331 mannose 1.0613 1.1967 1.1290 0.8228 0.8152 1.0321 0.8228 1.2237 1.0106 0.8145 1.1200 1.0538 0.8008 0.9113 1.1251 0.9989 1.2249 1.2042 0.9366 0.8662 0.7202 0.8954 1.0527 1.0376 0.6835 0.6454 1.0829 0.8104 1.0980 1.1610 0.9763 0.9490 0.9052 0.8717 1.0745 1.0011 1.3082 1.0266 0.8340 0.8187 0.9130 0.8915 0.9576 1.0731 0.8549 0.8812 0.8342 0.9989 1.2240 0.8371 0.9894 0.8077 1.2047 0.9077 1.0226 1.4326 1.2825 1.0377 1.1037 1.1417 1.2070 1.1402 1.2911 1.0540 0.7715 0.8374 0.9952 1.0011 1.0117 0.9525 margarate (17:0) 0.6770 1.0301 2.0491 0.9904 0.4499 1.8039 0.6630 0.8120 1.5528 2.2509 0.5144 1.4297 0.4688 1.0336 1.1804 0.7756 0.8560 1.1768 1.3074 0.8717 0.6519 1.4193 1.7763 1.1788 1.1663 1.0096 0.6683 1.1013 1.2676 0.7155 0.6927 0.5170 1.3114 0.9264 0.8868 0.9678 1.4343 1.0405 1.4723 0.8082 0.6818 1.2863 0.6907 1.1122 1.5672 2.1793 0.8800 0.5742 1.7466 1.1790 0.6894 1.0391 1.0653 0.9230 0.4554 0.8892 0.7611 0.9781 0.9630 0.8054 0.4174 0.6419 1.1532 1.5715 0.7494 1.1013 0.9704 2.0321 1.4296 1.0219 margaroylcarnitine (C17)* 1.2933 1.5352 1.4699 1.0686 0.5038 1.1047 0.5621 0.8314 1.0003 0.6098 1.1720 1.7156 0.4316 0.9218 1.0026 0.3085 1.0456 1.0000 0.6157 0.3085 1.0075 1.3154 1.5152 1.0614 1.3539 0.8247 0.8496 0.7183 0.3697 0.3085 0.4569 0.3085 1.0280 0.7037 0.5490 0.4720 0.3085 0.3085 0.3085 0.3085 1.0000 0.9014 1.0259 0.3085 0.8988 1.2269 0.3085 0.3085 0.3085 0.3085 0.3085 0.3085 0.7443 0.3085 0.3085 0.3085 0.8161 0.3085 0.3085 0.3085 0.3085 0.3085 0.3085 0.3085 0.3085 0.3085 0.3085 1.0201 1.0229 0.3085 mead acid (20:3n9) 0.5269 0.9903 1.9152 0.6993 0.6374 3.0214 1.1281 1.0841 1.0097 2.1912 0.6596 1.4150 0.6608 1.3062 1.3001 0.8242 0.8553 1.1667 1.5144 0.9469 0.8791 1.4430 1.4794 1.0977 0.7501 0.6187 0.6179 1.3531 3.3994 1.0362 0.6250 0.3303 1.1418 0.8185 0.9314 0.9680 1.5316 1.0149 0.9696 0.6270 0.3868 0.9851 0.6448 1.3625 1.8781 2.3505 1.1184 0.8309 1.9698 1.1646 0.7476 0.8721 1.0482 0.8868 0.5611 0.7613 0.6479 0.9289 1.2405 1.0255 0.5394 0.6662 1.2196 1.5038 0.7983 1.1148 2.4398 5.1223 1.5296 0.9411 methionine 1.1818 0.7265 0.7372 0.9236 0.9340 0.8809 1.0777 1.0597 0.8214 0.8364 1.0648 0.9228 1.0469 0.8697 0.9636 0.9012 0.9062 1.0441 0.8715 0.9724 1.0620 0.7289 0.8798 1.0884 1.2622 0.9712 1.3617 1.0722 1.0385 0.9399 1.0366 1.0293 1.1372 1.0276 1.2580 1.0515 1.1769 0.6021 0.3091 0.6149 0.3091 1.1250 0.4358 0.3091 1.0000 0.9577 0.3091 1.1001 0.8173 0.9779 1.0415 1.1540 1.0165 1.0270 1.1706 0.7365 1.0641 1.0753 1.2986 1.0096 0.7103 0.4787 0.7566 1.1182 1.0661 1.1424 0.5968 0.7686 0.9592 0.8678 methionine sulfone 0.7660 0.7913 0.6193 0.7099 1.0045 0.8407 0.3454 0.4194 0.3734 0.4241 1.2473 1.4821 0.7720 0.8165 1.3051 1.4212 0.8353 0.9649 1.9568 2.0906 0.9396 1.0632 1.1270 1.1343 0.8210 0.7621 0.9955 0.8890 1.0763 1.1247 1.0971 1.2984 1.1217 1.1537 1.4365 1.3466 0.9591 0.7186 1.1386 1.1368 1.1374 0.9853 0.8191 0.8594 1.2884 1.1305 2.3845 1.7685 1.1446 0.9204 0.5679 0.6657 1.7711 1.8262 0.7113 0.7958 0.4988 0.5697 1.1997 1.1731 0.6243 0.7413 1.1368 1.3428 1.0758 1.0453 0.9156 0.9777 1.0147 0.9052 methionine sulfoxide 0.8817 0.5722 0.7697 0.8627 1.2122 0.9552 1.1765 1.1415 0.8275 0.8150 1.1070 0.9469 1.4309 1.1810 1.0441 1.1582 0.9140 1.0889 0.6597 0.8994 1.1715 0.9472 0.9386 0.9218 1.5897 1.3451 1.3244 0.5055 0.8546 0.9139 1.0727 0.9559 1.8399 1.3753 1.0954 1.0683 1.4242 1.0366 0.7901 1.0241 1.2650 0.9514 0.7308 0.7451 1.2548 1.0083 0.9727 0.7692 0.7513 0.7972 0.9724 0.7656 1.3059 1.0166 1.1238 1.0095 0.9917 0.8597 1.1468 1.2182 1.2633 0.9598 1.0655 1.0602 1.0164 0.9805 0.9866 0.8058 1.1307 0.9512 methyl glucopyranoside (alpha + beta) 0.3074 0.8280 0.3635 0.2989 1.9840 1.4982 1.2198 0.6574 0.2965 0.6792 0.7055 0.8028 1.2293 1.5057 1.1098 2.6911 0.9503 2.5597 0.9189 2.4423 0.5531 2.3702 1.2029 2.2600 0.5305 1.2126 1.4906 1.0497 0.3963 0.8233 0.8285 1.5628 0.3089 1.4585 0.4972 3.3596 2.5961 1.6738 0.5737 0.9545 1.4023 1.1835 0.7401 1.1197 2.1547 1.1582 1.8984 0.6742 3.1632 0.7409 0.4615 0.5691 0.5765 0.9038 1.3256 0.9155 0.8214 0.4768 0.4628 0.9944 1.7033 1.7819 2.2941 0.9001 1.0056 0.4378 1.6008 1.4900 0.8458 1.2060 methyl-4-hydroxybenzoate sulfate 1.3296 2.0392 0.1858 0.3628 0.2896 0.1669 1.4474 0.1045 0.3830 0.2241 2.3509 0.0704 0.3516 0.4091 0.2535 0.3595 0.9349 1.0651 0.2169 1.6224 12.7320 11.2528 0.1003 0.0993 0.0807 0.0609 15.0437 6.2623 2.9982 1.0913 4.3194 1.2676 2.2885 2.9546 2.5608 4.2829 0.4349 0.1727 5.1574 5.1152 0.1900 0.7804 0.1731 0.2071 0.2219 0.3969 0.2694 0.0855 0.4912 0.3500 5.3312 0.7763 12.6591 26.9987 4.0668 7.1677 1.3016 7.8683 8.4919 7.8231 14.7547 1.5133 18.2277 33.8582 64.0602 0.4739 1.2196 0.2460 0.1604 0.4452 methylmalonate (MMA) 0.7510 0.6414 0.8937 1.1044 1.3692 1.6722 1.2141 1.1066 0.5569 0.6173 1.0793 0.9512 1.0862 0.9958 1.3145 1.2052 1.0529 0.8896 2.3768 2.7618 0.6416 0.5464 0.8278 0.4285 1.1650 0.8137 1.0302 0.7348 0.6888 0.8576 1.0073 0.9926 1.0042 0.9487 1.1786 1.3810 0.9263 0.6609 1.8538 1.8837 1.4089 1.1383 0.8612 0.8381 1.7964 1.2313 0.9943 0.8007 0.4866 0.6816 1.5717 1.6033 1.4408 0.9452 1.2601 0.8091 1.4960 0.6981 0.9097 1.0369 0.9612 0.9353 0.5501 0.9843 1.6504 1.6979 1.6069 1.3286 1.0057 0.9841 methylsuccinate 0.8506 1.1472 2.2195 1.7497 0.8433 0.9283 0.6540 0.7497 0.9819 1.0816 1.3353 1.5570 1.1876 0.8313 1.3467 1.2270 0.6497 0.6501 1.0626 1.0585 0.8033 1.0496 1.4386 1.1708 1.0805 0.7946 0.8021 0.7537 0.6893 0.8062 0.6443 0.6828 0.8714 1.1851 1.0181 1.0717 1.5758 1.2114 0.9482 1.3367 1.3120 1.6675 1.0185 1.2114 1.0837 0.9898 1.1057 1.1091 0.7640 0.8609 0.9458 0.9754 0.9234 0.9599 1.4959 1.3274 0.6962 0.7928 0.7276 0.8647 1.0833 1.0102 1.2913 1.1755 0.8370 0.7749 0.7107 0.8154 1.2684 0.8643 myo-inositol 0.8374 1.0910 0.7371 1.0006 1.3067 1.3952 0.8879 1.0238 0.7291 0.7721 1.0558 0.9435 1.6345 1.1302 0.9405 1.3075 0.7886 0.9219 1.2706 1.2249 0.9994 0.9419 1.6249 1.6053 0.9006 0.9689 0.9501 0.2969 0.7046 0.7506 1.0952 0.9632 1.0067 1.2112 1.0121 1.0559 1.1255 1.0023 1.1828 1.1223 0.7984 0.8475 1.2071 1.1749 0.8768 1.0981 0.9722 0.7694 0.9398 0.7956 0.7720 0.8739 1.1323 1.2319 0.8403 1.1893 0.8111 1.0129 0.9977 1.0732 1.0778 0.9537 0.9007 0.8857 0.9314 0.8723 1.1463 1.5658 1.1273 1.0308 myristate (14:0) 0.7880 1.2088 2.1457 0.8643 0.6833 3.5871 0.5888 0.8479 1.5494 3.0856 0.5575 1.9632 0.3727 1.0837 0.9066 0.9439 0.6814 1.0429 1.4092 0.7977 0.6139 1.3631 2.0933 1.3954 1.1917 1.0077 0.6476 1.4104 1.8043 0.9060 0.5978 0.3643 1.5040 0.9923 0.8594 1.0786 1.4716 1.2160 1.3506 0.6744 0.7692 0.8878 0.6890 1.2067 1.1071 2.4705 0.8977 0.6015 1.6513 1.4702 0.5874 0.9941 1.0059 1.1973 0.3875 0.9128 0.7454 1.2333 0.6152 0.5151 0.3798 0.6546 0.8845 1.3378 0.8661 1.3016 1.3623 2.3526 1.3498 1.3588 myristoleate (14:1n5) 0.8805 1.5335 2.3292 1.1677 0.7582 3.2654 0.6345 0.9567 1.0184 2.6916 0.5654 2.3781 0.2073 0.8237 1.2326 1.0129 0.6930 1.2201 2.1263 0.8985 0.4552 1.3744 2.2609 1.4271 1.3464 1.0917 0.6142 1.5423 2.2819 0.7906 0.3333 0.2377 0.9344 0.8693 0.7266 0.9871 1.5986 1.5388 1.9239 0.7926 0.6840 0.6254 0.9360 1.4252 0.6875 2.9439 0.7530 0.5336 2.7447 1.4586 0.4833 1.1445 0.7903 1.1928 0.2771 0.6531 0.4640 1.1537 0.7288 0.3439 0.3604 0.6285 0.9580 1.4516 1.0420 1.5049 1.7851 3.3952 1.9574 1.7609 myristoleoylcarnitine (C14:1)* 0.9319 2.0441 1.3354 2.0661 0.2384 1.5498 0.4698 0.8649 0.7134 0.6415 0.9105 2.4509 0.1725 0.6524 0.5677 1.0008 0.5540 1.2038 2.0584 1.7002 0.3409 1.6194 1.6331 1.6435 0.9992 1.0164 1.2617 1.0213 0.9317 0.4043 0.3865 0.5755 1.0058 0.8935 1.9758 1.0091 1.1600 1.6482 1.5594 1.5584 0.7641 1.3525 0.6222 1.2956 1.3078 3.0100 0.3393 0.4987 2.5979 0.4849 0.4933 0.9108 0.6753 0.5864 0.7605 1.0892 0.4451 0.5007 1.1233 0.5729 0.4561 0.7041 0.8937 1.4041 0.5881 1.4389 1.3932 2.3186 2.4569 1.4824 myristoyl dihydrosphingomyelin (d18:0/14:0)* 1.7242 1.1240 0.8079 0.8422 1.7908 1.3105 1.2377 0.9995 1.4789 0.7715 1.2593 0.8657 1.3152 1.0872 1.1097 0.7989 1.4288 0.8487 0.7222 0.6166 1.4024 1.1574 1.5953 1.2714 1.2322 0.8817 0.9729 0.7134 1.0005 1.0007 0.9595 0.5408 0.7851 0.6010 0.8334 0.8611 1.4799 1.1156 0.4571 0.4286 1.7143 1.1414 1.3897 0.9754 1.2736 1.1532 1.6846 1.6588 1.1584 0.7649 1.2008 0.9963 0.5337 0.5037 0.9745 0.7585 1.7503 1.2093 0.8422 0.6258 1.0037 0.6432 0.6175 0.6857 1.2896 1.6591 0.9549 0.7030 1.2821 0.8793 myristoylcarnitine (C14) 1.4333 1.9830 1.5507 1.7357 0.7108 1.7085 0.6883 1.0019 1.0017 0.6951 1.2782 2.1990 0.4992 0.8592 0.7134 0.6025 0.8511 1.1288 1.2660 0.9671 0.8800 1.5077 1.5437 1.2998 1.1328 0.9531 1.3539 0.9759 0.7689 0.5499 0.7598 0.4594 1.1021 0.9983 1.6790 0.9737 1.0735 1.2879 0.9490 1.0812 1.2925 1.2834 0.8920 1.2121 1.4207 2.7552 0.5889 0.6511 2.7662 0.6019 0.9650 0.9488 0.7813 0.7407 0.9210 1.0501 0.9196 0.8754 1.0350 0.6321 0.5458 0.7564 0.9239 1.5914 0.9169 1.4875 1.7981 2.4016 1.9848 1.0472 N-(2-furoyl)glycine 1.2570 0.3506 0.3506 0.7224 1.8550 0.3506 0.3506 0.3506 0.3506 0.3506 0.3506 0.6824 74.2074 0.3506 0.5636 0.6626 1.0706 0.7064 0.3506 1.0528 1.0228 0.7565 1.1667 0.3506 0.6469 0.3506 0.7897 1.1181 0.3506 4.4376 0.9772 0.3506 1.9825 0.3506 1.0330 0.7841 1.1103 0.3506 0.3506 0.8248 0.9841 0.3506 1.6227 0.3506 0.8961 0.6888 2.5426 0.3506 0.3506 0.3506 1.2978 0.3506 0.3506 0.3506 0.6838 0.6477 0.3506 0.3506 0.3506 0.3506 0.3506 0.3506 0.3506 0.3506 2.6564 0.3506 1.0159 0.3506 0.3506 0.3506 N,N,N-trimethyl-5-aminovalerate 1.3287 0.9582 0.8446 1.0297 1.3930 1.3682 0.9217 0.9878 0.5414 0.4584 1.5152 1.6382 1.3307 1.3593 1.2542 1.1842 0.7188 0.6402 1.5509 1.3393 1.1451 0.7528 1.0122 0.9075 1.4641 1.1454 0.5994 0.5914 0.3997 0.3286 0.8418 0.8001 1.1670 1.1056 0.6328 0.6288 1.0289 0.9826 0.6266 0.6537 1.3311 1.7464 1.8725 1.4285 1.4986 1.2908 0.9520 0.9447 0.8517 0.7759 1.1365 1.0643 1.4168 1.0535 0.6127 0.5927 0.6729 0.6125 0.6199 0.4534 1.0779 0.8384 1.4714 1.2733 0.6957 0.6731 1.4541 1.2740 0.9795 1.0174 N,N,N-trimethyl-alanylproline betaine (TMAP) 0.8568 1.0452 0.7097 1.0565 0.9523 1.0643 0.7425 0.8669 0.5548 0.6923 1.0149 1.3133 0.9796 1.0664 1.0510 1.2375 0.7286 0.9880 1.4246 1.2439 0.7925 0.8398 1.5337 1.2811 1.0250 0.8820 1.0841 0.9678 0.9943 0.9098 0.7995 0.9638 1.0057 1.2768 1.2686 1.1937 1.0019 1.1404 0.8647 0.9902 0.8075 0.8285 1.2436 1.1186 1.0223 1.0823 0.9082 0.9936 0.9981 0.8924 0.8030 0.9801 1.6757 1.3275 0.8493 1.0282 0.9527 1.0302 1.0932 1.0439 0.9907 0.9105 1.0614 1.3897 1.0458 0.9751 0.8295 0.9429 1.6585 1.1281 N1-Methyl-2-pyridone-5-carboxamide 1.4560 1.3828 0.7537 1.0222 0.6372 1.0252 0.7346 0.6383 0.6770 0.4461 2.0178 0.8694 0.5779 1.4188 1.5432 0.5981 1.7647 0.9012 1.2553 0.5859 1.6061 0.9778 2.8607 1.5108 1.0454 0.6991 1.6227 1.0348 0.4881 0.7827 1.0626 0.7595 2.3216 1.1850 0.7593 0.7414 1.1312 0.6266 0.6404 0.8626 0.9118 1.1947 1.0325 0.6830 1.0654 0.9939 1.7522 1.2225 1.3858 2.4237 1.0061 0.9596 1.3419 1.0993 0.9448 1.0171 1.4658 1.0537 0.8651 0.6473 0.7677 0.5339 0.7296 0.8465 0.5040 0.5993 1.0921 2.7794 1.5226 0.7822 N1-Methyl-4-pyridone-3-carboxamide 1.7534 2.2809 1.1508 0.8570 1.3319 0.7563 0.6033 0.6929 0.9715 0.4165 1.5622 0.9008 1.0009 2.3489 1.7646 1.2753 2.3115 1.2906 0.9724 0.4299 1.2527 0.7094 2.5216 0.9902 1.2494 0.9725 1.3822 0.7815 0.4910 0.3131 1.6303 0.7245 3.8369 2.4124 0.9991 0.9175 1.0292 0.4920 0.6132 0.6795 1.0426 1.4337 0.9785 0.6995 1.6054 1.0246 1.5748 1.0322 1.3910 2.6819 0.7622 1.0327 1.3051 1.0215 0.9749 0.8609 1.3883 1.0250 0.7282 0.4607 0.8387 0.4436 0.7029 0.9504 0.4130 0.5677 1.1187 2.4915 1.5708 0.9396 N1-methylinosine 1.0636 1.3900 0.7737 0.9296 0.3428 1.2415 0.6332 0.5501 0.6701 0.7500 1.0028 1.1530 0.3428 0.3428 0.9879 0.6520 1.1797 0.9451 1.4624 1.5870 1.1647 0.9972 1.8245 1.2116 0.7207 0.7648 0.7654 0.9930 1.2628 1.2107 1.1000 0.9497 1.1310 0.9329 1.1659 1.1396 0.3428 0.3428 1.7368 0.6944 0.3428 0.3428 0.4752 0.3428 0.3428 0.7151 0.3428 0.5051 1.4404 0.3428 0.3428 0.6969 2.6572 0.3428 0.3428 0.3428 0.8549 1.1070 0.3428 0.3428 0.3428 0.3428 0.3428 1.5990 0.8930 1.8836 0.3428 0.3428 1.4902 0.3428 N2,N2-dimethylguanosine 0.9717 1.1859 0.9564 0.8406 1.1576 1.2329 0.7601 0.6461 0.7156 0.8682 1.0482 1.0894 1.1393 0.9372 0.9261 0.7201 1.0674 1.0283 1.4433 1.2709 0.9218 0.9545 1.4871 1.1286 0.8407 0.6275 1.2810 1.0845 1.2118 1.1995 0.9230 0.7772 0.9614 0.8844 1.1537 1.1058 1.1101 1.0094 1.0205 1.0038 0.8564 0.9962 1.0242 0.8900 1.0162 1.0309 0.9674 0.9066 0.9143 0.9306 0.7902 0.8830 1.5618 1.4350 1.3892 1.2340 0.9083 0.9767 0.8116 0.6375 1.0546 0.8168 0.8991 0.9262 1.0612 1.0251 0.9855 1.1804 1.2069 1.0963 N2,N5-diacetylornithine 0.8354 2.1097 0.2173 0.9465 2.5816 1.5654 3.3620 0.4708 0.2173 0.6804 0.4924 0.7157 0.7305 1.1131 0.9225 0.9405 0.7424 0.9355 2.2647 4.1216 0.2173 0.2173 1.1997 2.1682 0.2173 1.1643 0.9891 1.0109 0.5108 9.3773 0.8591 0.8084 1.4252 1.1027 0.2173 1.2386 0.7299 0.4960 1.1240 1.9745 0.9049 0.8862 1.2490 1.9747 0.9064 1.0765 0.4719 0.6531 0.4404 0.6834 0.7949 1.6224 1.0379 1.2186 1.7799 2.4039 0.7942 1.6299 1.3770 1.6316 0.6860 0.5877 0.9621 1.6329 0.2173 0.4099 2.3154 3.4425 0.6862 2.0569 N4-acetylcytidine 0.3231 1.6157 0.3231 0.5056 0.3981 0.5200 0.3231 0.3231 1.0000 1.3948 1.1932 1.1749 0.6575 0.7753 0.3231 0.3231 1.0213 0.9434 0.5969 0.3840 1.3907 2.0934 2.2840 1.3657 0.3231 0.3231 0.9107 1.5261 0.3231 1.6878 0.8107 0.5236 0.3231 0.3231 0.8301 1.0254 0.9228 0.8245 1.3864 1.4618 1.2293 1.0301 1.3036 1.3681 0.8286 0.7149 0.9829 1.1752 1.2126 0.9218 0.6292 0.5094 1.0506 1.0171 1.2819 1.4739 0.4129 0.4269 0.3231 0.3318 0.4829 0.3968 0.9441 0.9733 1.4401 1.5633 1.2552 1.3192 1.4536 0.9577 N6,N6,N6-trimethyllysine 1.1758 1.0510 0.8361 0.8946 0.8091 0.9738 1.4069 0.6422 1.2464 0.5745 1.0262 0.7820 2.6156 0.9466 1.8981 0.8843 1.1556 0.8700 1.3604 1.4212 1.1281 0.7092 1.0692 0.8869 0.6793 0.5671 1.7478 1.3601 0.8071 0.6678 1.5251 0.8257 1.4783 0.7854 1.0474 1.2868 0.9337 0.7454 0.8574 1.0557 0.7805 0.9584 1.6760 1.4094 1.1421 1.0097 1.1716 0.9903 1.4580 1.1301 0.8969 0.9229 1.7098 0.8459 1.4943 1.6325 1.0158 0.9700 2.6008 2.9057 1.8005 0.8574 0.9739 0.8986 0.7646 0.7042 0.7837 0.8748 1.0491 1.0743 N6,N6-dimethyllysine 0.9698 1.0949 1.0129 1.1685 0.7306 0.7759 0.5931 0.5357 0.5250 0.5806 1.9487 2.2667 2.5614 2.4098 1.0582 1.0748 2.1027 2.2724 2.1642 2.1441 1.8729 1.7364 1.0645 0.9871 0.5335 0.5129 0.7071 0.6265 0.4631 0.4491 1.1426 1.0742 0.7050 0.6063 0.8090 0.9789 0.9504 0.8501 0.8828 0.9623 1.0934 1.2881 1.1385 1.2316 1.0362 0.9750 0.7912 0.9030 2.1754 2.4060 0.6373 0.6309 1.0250 0.7709 0.9550 0.9514 0.6100 0.5382 1.1391 1.2471 1.0470 0.7779 0.5651 0.6255 1.9085 2.0450 1.1115 1.2566 1.0495 1.1105 N6-acetyllysine 1.2193 1.2961 0.9820 0.9461 0.8755 0.9324 0.7461 0.5835 0.7664 0.7460 0.9314 1.0535 1.4932 1.4000 1.0174 0.7870 1.1306 1.0211 0.9156 0.9931 1.0069 0.9052 1.1164 1.1264 0.9202 0.7262 1.1553 1.0952 0.7647 1.2455 0.7955 0.7462 1.2336 1.0628 1.1017 1.0917 1.0646 0.7065 0.7579 0.7686 0.8159 0.9021 1.0390 0.9189 1.0127 0.9699 1.1645 1.3258 1.1666 1.0685 0.7175 0.7209 1.2221 1.0780 0.9840 0.9681 0.9954 0.8982 1.0046 0.8536 0.9287 0.8630 1.1110 1.0220 1.0543 1.0298 1.0684 1.0822 1.1454 0.9147 N6-carbamoylthreonyladenosine 0.9738 1.2141 0.8190 0.8984 1.1934 0.9186 0.8190 0.6917 0.5374 0.4777 1.0054 1.2685 1.0544 0.9425 0.9390 0.8251 1.0395 1.0457 1.0710 1.2867 0.7518 1.0000 1.3760 1.1235 0.6898 0.5287 1.2742 0.9849 1.1831 2.2349 1.0417 0.7849 0.4777 1.0315 1.0717 0.8889 1.0556 0.8405 0.9446 1.0930 0.7743 0.9470 1.0042 1.0196 1.0700 0.9323 1.0851 1.0582 0.9958 0.8355 0.8196 0.9681 1.4363 1.3421 1.1331 1.2649 0.9862 0.9380 0.8160 0.7643 0.9440 0.8544 1.1379 1.0424 1.0492 1.0864 0.9394 1.2240 1.2739 0.9756 N6-methyllysine 1.1644 1.2324 0.9843 1.1822 0.5883 0.7074 0.7537 0.6390 0.6983 0.6495 2.6829 3.6890 4.9310 4.9180 1.1348 1.0602 3.6346 3.9012 4.0153 4.2820 5.7706 6.1711 0.9977 1.0023 0.3693 0.3501 0.3341 0.3108 0.3099 0.2933 2.9549 2.3023 0.7535 0.6950 0.6147 0.8005 0.9050 0.7542 1.3218 1.3946 1.5678 1.4547 0.8565 0.9363 1.2043 0.9294 0.7184 0.8003 4.9402 4.7219 0.4914 0.4634 1.2637 0.9128 0.8829 0.9400 0.2516 0.2241 1.0534 0.9783 1.2825 1.0217 0.4183 0.5051 4.1905 3.6760 1.1830 1.2469 1.1756 1.1406 N6-succinyladenosine 0.9498 1.0000 0.6281 0.8249 0.9728 1.1119 0.6313 0.4997 0.5174 0.9065 0.8829 0.9523 1.0315 1.2179 1.0103 1.2870 0.9909 1.0044 1.5922 1.4483 0.9781 1.0885 1.6099 1.1935 0.7280 0.4997 1.0240 0.6073 1.1876 2.3257 0.6939 0.7048 1.0649 1.1817 1.0371 0.8260 1.5613 0.9679 1.1095 1.3136 0.4997 0.9947 1.5058 1.4780 0.7608 0.7306 0.9685 1.0000 1.1518 0.7928 1.1226 1.2007 1.6224 1.6362 1.1379 1.1884 0.8803 0.9141 0.7836 0.6835 1.1336 0.9334 0.8839 0.7729 0.9772 0.9622 1.0341 2.7318 1.2875 0.9578 N-acetyl-1-methylhistidine* 2.1802 1.8199 1.4256 0.5676 1.0999 1.4295 1.7102 0.7641 0.2302 0.2302 0.2302 0.2742 0.2562 0.4647 0.5052 0.2302 1.0499 0.2302 0.2302 0.2302 0.2302 0.2302 1.7673 0.4465 0.2302 0.2302 0.2302 0.2302 0.9501 1.3464 1.2073 0.2302 0.4907 0.2302 0.2302 0.2302 0.2302 0.2302 0.2302 0.3427 0.2302 0.3656 1.8261 1.3699 0.2302 0.4029 0.2302 0.2302 1.0000 0.2302 0.9927 0.4979 1.0207 0.2302 2.0870 1.7414 3.3573 1.1817 0.3816 0.2705 0.2821 0.2829 0.9583 1.3249 0.2302 0.2302 1.3557 0.7764 1.5848 1.1646 N-acetyl-2-aminooctanoate* 1.6916 1.3061 1.1084 1.2766 0.9406 1.4365 1.0710 2.1430 0.4840 0.5284 0.8241 0.6812 1.5146 1.0056 0.8182 0.6590 1.8774 0.9944 2.4194 1.6929 0.9249 1.0696 4.4683 1.7164 1.2607 0.7018 0.9642 0.5504 1.6250 2.2071 0.9682 0.9630 0.6036 0.8349 0.8505 0.5403 0.4203 0.3099 0.7896 0.9910 0.8540 0.6798 1.3267 1.2306 1.5228 0.8970 0.4084 0.2667 2.0336 0.8124 0.8953 0.6804 1.3550 1.4793 2.8678 3.0558 1.6530 1.6585 1.2208 0.9015 1.6886 1.0090 2.3571 1.8640 0.6165 0.4115 1.6710 0.9853 1.3841 0.8321 N-acetylalanine 1.0805 1.0995 0.8885 1.0167 1.0300 1.0493 0.8107 0.8510 0.7120 0.8203 1.1649 1.1086 1.0425 0.9955 0.9439 0.9050 0.8904 0.9351 1.1711 1.0994 0.9011 0.9315 1.2980 1.1763 0.9231 0.8276 1.2285 0.9494 1.1256 1.0530 0.9548 0.8480 1.0045 0.9806 1.1142 1.0557 1.0799 0.9556 0.8882 0.8286 0.9141 1.0904 0.9853 1.1122 0.9941 0.8808 0.9073 1.0507 1.1065 0.8193 0.9427 1.0624 1.2377 1.3284 1.0059 1.0227 1.0092 0.9078 0.9542 0.6907 0.9545 1.0186 0.9557 1.0599 0.8456 1.0591 0.8839 1.1730 1.3241 1.1172 N-acetylalliin 1.0441 1.9107 0.2782 2.3248 0.0918 2.9689 1.4049 2.3760 0.1362 1.6166 0.2630 0.9023 0.3291 1.7208 0.0844 1.1244 0.0948 0.9354 0.9559 5.1235 0.9521 1.3917 1.6808 3.1385 0.4578 1.0612 0.0546 0.6511 0.1946 4.9282 0.0884 1.1427 0.1910 1.9026 0.3722 2.3637 0.0546 1.0000 0.1380 2.5678 0.0546 2.0231 0.0546 4.3876 0.1499 1.1579 0.1103 0.9825 0.3134 1.0738 0.4510 2.7785 0.1461 0.4022 0.7424 4.2939 0.0546 3.5985 0.4097 1.8198 0.2325 0.7722 1.4912 2.8663 0.0546 1.3982 0.0546 0.0546 0.2004 2.7584 N-acetylarginine 2.2279 1.3754 0.8361 0.8406 1.8306 2.2443 2.2711 1.0115 0.6559 0.6123 0.7128 0.5999 1.0922 1.1923 0.8035 0.8683 0.9958 0.7914 1.1728 1.2548 0.7076 0.6044 1.4656 1.5275 0.9502 0.5917 1.1501 1.0042 0.7763 0.6500 1.4257 1.0876 1.1775 0.8310 0.6740 1.0570 0.9174 0.6227 0.6722 0.7347 1.0634 1.1622 1.1661 0.9868 1.0863 1.0269 1.0132 0.8880 0.6146 0.6628 1.0645 1.1699 0.7469 0.5488 1.9159 1.9656 1.7262 1.2165 1.3143 0.8354 0.7927 0.5537 0.8703 1.2750 0.3947 0.4141 1.0143 0.9788 1.1977 1.0212 N-acetylasparagine 0.7544 0.8919 0.8916 2.4744 3.2553 1.5659 1.0644 1.0829 0.7505 0.6895 0.8245 3.8112 5.6632 1.4494 1.6005 0.9875 0.7822 0.7754 0.9272 8.9760 8.3196 1.9083 1.9869 1.2417 0.7725 0.9863 0.9971 0.5913 0.6550 0.8277 1.0656 0.7086 1.0029 1.6527 0.7974 1.0852 0.5400 0.7387 0.6334 0.8262 1.1418 0.3396 1.5957 1.8617 0.8538 0.7644 0.8116 0.7074 1.0558 0.7338 1.2823 1.2518 0.6883 0.8841 4.0622 3.3185 2.5514 1.7869 1.0000 0.7011 0.8689 0.7097 1.6183 1.7745 0.3396 0.4763 1.2131 1.2593 2.6757 1.7938 N-acetylaspartate (NAA) 1.1871 0.9620 1.0757 1.1058 0.8395 0.9685 1.0591 0.9356 0.6718 0.7988 1.0011 0.9389 0.8814 0.7962 1.0676 1.2339 0.7879 0.7856 0.9527 1.0320 0.9989 0.9331 1.3243 1.3593 1.1032 0.7417 0.9363 1.2630 1.1427 1.2554 1.1966 0.8370 0.8561 1.5156 1.0155 1.0532 0.5375 0.5402 1.0973 1.1109 0.7007 0.6849 0.7402 0.7101 0.7795 0.8568 0.8845 1.1142 0.7800 1.0097 1.0753 1.1509 0.9903 1.1988 1.1698 1.2502 0.7877 0.8521 0.9554 0.8982 1.0918 1.0549 1.0367 1.0134 0.7286 0.7938 1.2830 1.1079 1.2670 1.2154 N-acetyl-beta-alanine 1.0016 1.1780 1.0097 0.8590 1.4600 1.4398 0.9456 0.8758 0.7864 0.9984 0.9520 0.9647 1.1516 1.6737 1.2242 0.9385 1.5218 1.4642 0.7659 1.0172 0.9867 1.3935 1.7332 1.7512 0.8091 0.9136 0.9700 1.1321 0.8292 1.0788 0.6365 0.8078 0.9565 0.9275 1.3884 1.5061 1.1845 1.0308 1.0385 1.0819 0.9830 0.8310 0.8304 0.7224 1.1731 0.8776 1.4817 1.2445 0.9366 0.8132 1.1095 1.2603 1.4328 0.8599 1.1252 1.0519 0.7009 0.6871 0.5478 0.5671 0.5423 0.5456 0.8654 0.8340 1.0170 0.8329 1.0864 1.3383 1.2682 1.0792 N-acetylcarnosine 0.8954 1.3345 0.2560 0.4856 0.2563 0.5670 1.0182 0.8085 0.6473 0.9028 1.2416 1.3780 0.2298 0.1953 0.6706 0.5636 1.0891 0.9788 1.5994 1.5769 1.0427 1.0682 1.0351 0.9052 0.6327 0.5345 1.7181 1.9596 1.4051 1.3423 1.1128 1.1583 0.7617 0.9818 1.4192 1.2432 0.8511 0.6183 2.0012 2.5676 1.0478 0.7686 1.8926 1.1985 0.7176 0.4252 1.2421 0.9522 0.1953 0.7392 0.1953 0.1953 3.0681 2.7884 0.7500 1.1540 1.5808 2.0170 1.6840 0.8114 1.1697 0.9263 1.5250 1.9425 0.4417 0.7813 0.1953 0.6046 0.7803 0.5974 N-acetylcitrulline 3.5188 1.7656 0.4996 0.7591 2.1177 1.2821 4.9947 0.3617 0.3617 0.3617 0.3617 0.3617 0.8033 0.4612 0.3710 0.3617 1.1537 0.3617 1.2016 1.1943 0.3617 0.3617 1.3940 0.7173 0.8890 0.3617 0.6660 0.3617 0.3617 2.7875 0.8027 0.3617 1.0000 0.3617 0.3617 0.3617 0.8866 0.4688 0.6379 0.9010 1.4643 0.7127 2.7932 2.0351 1.1837 1.0000 0.7072 0.5141 0.8532 0.4522 1.7873 1.1327 1.2499 0.5689 5.5028 4.5017 4.5192 1.7574 0.8487 0.5313 0.9491 0.3617 0.9817 1.6132 0.4732 0.4043 1.7601 1.3078 2.9819 2.2831 N-acetylglucosamine/N-acetylgalactosamine 0.7103 0.9518 1.2332 1.0150 1.1269 1.2207 0.8444 1.4361 0.4420 0.5558 0.9850 0.8071 1.4982 1.0766 0.7263 0.8227 0.7537 0.8291 1.0918 1.1185 0.8840 1.0369 1.2774 1.2286 0.8698 1.1183 0.9192 0.7812 1.0610 1.2123 0.5915 0.5822 1.2417 0.9127 1.1787 1.0649 1.1012 1.0964 0.9821 1.2490 1.1205 0.9178 0.4420 0.8012 1.1774 1.3087 0.9691 0.6012 1.0087 0.7894 0.8022 0.9529 1.6502 1.1189 1.3566 1.1283 1.0000 0.9663 0.8795 0.9764 1.1366 0.8162 1.1816 1.0608 1.3664 1.1532 0.9474 0.7428 0.9126 0.7207 N-acetylglucosaminylasparagine 1.1781 1.4181 0.5141 0.5141 0.9239 1.0864 0.8727 0.8119 0.5141 0.5141 1.1309 1.1630 0.5141 0.8175 1.0786 0.5320 2.0695 1.6743 1.7701 2.1208 0.9828 1.7173 2.7692 2.3235 1.0000 0.5231 0.8427 2.1546 0.6159 1.3841 0.7818 0.8197 0.8644 0.5141 0.8568 0.8277 1.2431 0.5141 0.5141 0.5141 0.5141 0.5141 0.5141 1.5952 1.0747 0.5141 0.5141 0.5141 0.8316 0.9253 0.5141 0.5141 0.7307 0.5141 0.5141 0.5141 0.5141 0.6680 0.5141 0.5141 0.5141 0.5141 0.5141 0.5141 1.1591 0.5141 0.5141 2.4625 0.7552 0.5141 N-acetylglutamate 1.1723 1.3297 0.7208 1.1164 1.4147 1.2629 1.3629 1.2571 0.7065 0.8254 0.8481 0.8172 1.2175 1.1314 0.9084 0.8111 0.7303 0.7424 0.9494 1.0101 0.9381 0.7511 1.5902 1.0456 0.9899 0.7094 0.9489 0.4259 1.2640 1.2822 1.1273 0.8787 1.1009 1.1278 1.3359 0.9757 0.8020 0.7659 1.1389 1.0362 1.5788 1.0859 0.8615 0.8674 1.0172 1.0072 0.9787 0.8348 0.8168 0.6144 1.1434 1.0161 1.0126 1.0506 1.4755 0.9928 0.9788 1.0141 0.9701 0.8606 0.9808 0.9721 1.1953 1.2132 0.8546 0.7945 1.5497 1.4824 1.4546 0.7816 N-acetylglutamine 1.4615 1.4248 1.1258 1.1573 1.5944 1.9277 2.0759 1.8589 0.8276 0.8389 0.7677 0.8307 0.8749 0.8617 0.9757 0.9890 0.5696 0.5916 1.8049 1.7772 0.9899 0.9771 1.8499 1.6565 1.1901 0.9660 1.0101 0.4679 1.4937 1.5401 0.9608 0.7639 1.2239 0.9745 0.9079 1.2552 1.0381 0.6549 0.9817 1.0366 1.0183 0.8517 1.2862 1.4417 0.6854 0.7763 0.3420 0.7319 0.6147 0.7262 0.9554 1.3731 0.7837 0.8637 1.9394 1.7928 1.2542 1.1152 0.8360 0.7197 1.0937 1.0204 0.9708 1.1268 0.5741 0.4572 1.0507 1.4906 1.3629 1.1100 N-acetylglycine 0.5704 1.4553 1.0492 1.5760 1.4806 5.0420 0.6555 0.7866 0.9044 0.6536 1.1207 2.3813 0.5646 0.8003 0.9049 0.6164 0.7945 1.7003 1.5538 1.1180 0.7731 1.6680 1.3062 1.2054 0.5393 0.5365 0.6517 0.3608 0.9508 1.1052 0.5443 0.5993 1.3240 1.5264 1.7979 1.2852 0.9840 1.1354 0.5839 0.8449 0.8514 1.9939 1.0160 1.8429 1.4739 2.7992 0.5453 0.8025 1.2578 1.2053 0.5244 0.6094 1.3417 0.6144 0.6596 0.8267 0.9574 0.9205 1.9069 1.7306 0.7460 0.8465 1.0610 1.6105 0.7513 0.9793 6.2444 5.3485 1.6254 1.3759 N-acetylhistidine 1.3727 1.1562 0.6696 0.8586 1.1399 1.6184 1.0285 0.6267 0.8603 0.9523 0.9431 1.0195 0.5446 1.1406 0.8541 1.1950 0.8844 0.9805 1.3252 1.2246 1.2038 0.9562 1.7496 1.4512 0.8551 0.7656 1.1076 1.3263 1.1218 3.3061 0.6166 0.3695 1.0276 0.8145 0.7297 0.6421 0.8799 0.6942 0.7915 0.7721 0.9832 0.6922 1.9031 1.4398 1.4410 1.6865 0.9890 1.1009 0.7306 0.9233 0.6039 0.6923 1.3897 1.2154 1.4623 1.2312 1.2810 0.8281 0.7309 0.5488 1.0923 0.9281 1.0110 0.9286 0.9247 1.0837 1.5750 1.3045 1.3611 1.1581 N-acetylhomocitrulline 4.8740 2.1110 0.4323 0.4323 1.4139 1.3538 1.4876 0.4323 2.2320 0.9256 0.4323 0.4323 1.0000 1.1504 0.4323 0.4323 0.6757 0.4323 0.4323 1.3295 0.4323 0.5986 1.1475 0.6117 0.4323 0.4667 0.4323 0.4323 0.4323 0.7481 1.2889 0.9120 0.6632 0.4429 0.4323 0.4323 0.4323 0.4323 0.4323 0.4323 0.4323 0.4323 1.1617 0.9025 0.4323 0.4323 3.7533 2.2102 0.9574 0.4323 0.8636 0.6438 0.4323 0.4323 1.0000 0.4323 1.5745 0.6635 0.4323 0.4323 0.4323 0.4323 0.4323 1.3235 1.1842 0.4323 0.6741 0.4323 2.2145 0.8312 N-acetyl-isoputreanine 0.6058 0.9954 0.9922 0.9485 1.0786 1.4465 0.5800 0.7847 0.7398 0.9040 0.8052 0.8652 0.9865 1.2747 1.2695 1.3854 1.5823 1.8673 1.5291 1.5930 0.7039 1.2455 1.2413 1.3391 0.6358 1.1965 1.0328 1.0046 0.7225 1.1479 1.0236 1.0441 0.8647 0.9123 0.5751 0.9841 1.3334 0.9435 1.1832 1.4855 0.9621 1.6587 0.9869 1.1502 1.1352 0.8977 0.7176 1.0097 0.6566 0.8320 0.6970 0.9042 1.1276 0.5859 1.2364 1.3386 0.8642 0.7812 1.0255 1.4483 0.8362 1.0250 1.0577 1.4431 0.4460 0.5696 0.9903 1.7162 0.7498 1.0418 N-acetylleucine 1.8156 1.5119 0.7253 0.7933 1.2041 1.0377 1.6291 1.0208 0.4763 0.4763 0.8571 0.7108 1.2273 1.1878 0.4763 0.8760 0.7472 0.7522 1.0565 1.0000 0.7166 0.7617 1.4704 1.0105 1.0566 0.6072 1.0644 0.7193 0.8444 1.0767 0.9302 0.8561 1.0773 0.4763 0.8798 1.2523 1.2822 0.8308 0.8541 0.7994 1.2814 0.9080 1.3989 1.1772 1.0300 0.9432 0.7187 0.8138 1.2211 0.8940 1.0000 0.8253 1.1411 0.8684 1.7362 1.3747 1.5250 1.0313 0.7396 0.7625 0.9554 0.8380 1.0962 1.1331 0.9039 1.0145 1.0000 0.9722 1.4274 1.0669 N-acetylmethionine 1.0839 1.2029 0.9705 0.7855 1.0256 1.0635 0.6928 0.7359 0.7494 0.7939 0.9275 1.0123 1.2424 0.9960 0.7755 0.6874 1.0413 0.9817 1.0757 1.1496 0.9171 0.8169 1.2948 1.2070 0.7078 0.5336 1.4048 1.1834 1.0874 1.1559 1.0040 0.8342 0.9692 0.8650 1.0785 1.0714 0.9173 0.8859 0.9665 0.9800 1.0255 0.9066 1.0179 1.0344 1.0007 1.0482 0.9471 1.0903 1.1134 0.9993 0.9971 0.9960 1.5374 1.4909 1.3482 1.3334 0.8739 0.8416 0.7135 0.6165 0.8314 0.8230 1.1705 1.2183 1.0515 1.0661 0.8872 0.9326 1.2490 1.1276 N-acetylneuraminate 0.8183 0.5917 0.4836 1.0300 0.9795 1.0077 0.8015 1.0187 1.6560 0.8036 1.0178 1.1937 0.8729 0.9470 1.0221 1.0989 1.3658 1.2667 1.0848 1.2833 1.1348 0.7735 1.3525 1.4353 1.1203 0.7240 0.9668 0.9872 0.8476 0.8931 1.1204 1.2871 0.8795 0.9672 0.9923 0.8187 0.6188 0.9075 0.9568 1.2032 0.8634 1.2667 1.2332 1.2635 1.0802 0.9459 0.7702 0.8718 1.3746 1.1196 1.0976 0.9645 1.3755 1.2072 1.0694 1.5392 0.8273 0.6248 0.7768 0.6920 0.8639 0.5966 0.5831 0.8785 1.0948 1.2878 0.8692 1.3298 1.0675 1.0355 N-acetylphenylalanine 2.0439 1.6551 0.7234 0.8234 1.3354 1.2564 2.2920 1.0613 0.6019 0.4620 0.7493 0.7725 1.5273 1.0248 0.6013 0.5244 1.1052 0.8108 1.0645 1.1103 0.7090 0.7438 1.4286 0.9943 1.0780 0.6743 1.0425 0.6634 0.9050 1.3082 0.8615 0.6667 1.1560 0.7426 1.0057 1.1027 1.1028 0.7619 1.0603 1.0864 0.8007 0.7612 1.2042 1.1050 0.9948 0.8587 0.7336 0.7282 0.7118 0.7281 1.0990 1.0808 1.0052 0.8460 1.9411 1.4009 1.5597 1.0618 0.5342 0.5604 0.7753 0.7182 1.1296 0.9452 0.6269 0.6688 1.4002 1.1292 1.2970 1.0859 N-acetylputrescine 1.1417 1.2606 0.6227 0.6916 1.1848 1.2384 1.0379 0.9490 0.6692 0.8336 0.8631 0.8052 1.2777 1.1838 0.7902 0.7382 1.0566 1.1250 1.2059 1.3252 0.7946 0.7480 1.1972 0.9621 0.9539 0.5750 1.1962 1.0686 1.5146 1.3189 0.9370 0.8740 0.8395 0.8156 1.0736 1.0944 1.4249 0.9235 1.2590 1.2338 1.0718 1.2506 0.8873 0.9197 0.9839 1.0161 1.3232 1.1219 1.0492 1.0345 1.1279 0.9826 0.9587 1.0213 1.1440 0.9669 0.8107 0.8952 0.8555 0.6329 0.9254 0.6939 0.9659 0.9106 1.1332 1.2411 1.3132 1.3096 0.9531 0.8296 N-acetyl-S-allyl-L-cysteine 0.4456 1.0187 0.0434 1.0000 0.0434 2.1096 1.1814 1.6225 0.0434 1.1006 0.0434 0.0434 0.2247 1.4079 0.0434 0.5102 0.0434 0.5531 0.0434 3.2210 0.2239 0.0434 0.5431 1.0922 0.0434 0.0434 0.0434 0.0434 0.0434 2.7423 0.0434 0.4441 0.0434 0.6055 0.0434 0.7724 0.0434 1.3100 0.0434 2.2605 0.0434 0.7815 0.0434 1.8186 0.0434 1.0991 0.0738 1.0043 0.0669 0.8963 0.3738 1.7105 0.0725 0.3277 0.4777 3.3724 0.0434 2.3799 0.2208 1.3544 0.1935 0.9957 1.4340 1.5782 0.0434 1.0819 0.0434 0.0434 0.2274 2.1212 N-acetylserine 0.9624 1.0046 0.9124 1.0450 1.0725 1.1124 0.7535 0.8255 0.7009 0.8353 1.1993 1.1542 1.1240 1.1382 0.9321 0.9460 0.8819 0.9587 1.2185 1.1214 0.8811 0.9095 1.4104 1.2129 0.9235 0.9001 1.1459 0.8171 1.0413 1.0090 0.9954 0.8097 1.1298 0.9924 1.1072 1.0550 1.0037 0.8852 1.0104 1.0673 0.9580 1.0898 1.2646 1.2329 0.9346 0.9753 0.8326 0.9022 1.0848 0.8983 0.9963 0.9697 1.5977 1.3335 0.9906 1.2742 0.8603 0.9117 0.8757 0.9018 1.0176 1.1067 1.1711 1.1389 0.9404 0.9114 0.9374 1.1424 1.4023 1.0787 N-acetyltaurine 0.8485 1.1533 0.4782 0.4955 1.2252 1.2075 1.1873 0.8033 0.7251 0.7417 0.7724 0.9487 0.9395 1.0262 1.0937 1.2584 0.7261 0.7974 1.1761 1.1801 0.8171 1.1822 1.9635 1.7578 0.6933 0.4812 1.1733 1.1282 0.6968 2.4972 0.6120 0.5854 0.9738 1.0850 1.3747 1.8040 0.8946 0.6941 1.3457 1.3515 1.2490 0.9466 1.3861 1.0977 1.0512 1.0267 0.7052 0.6604 0.6986 0.9238 1.0859 0.8245 1.5518 1.2334 1.5436 1.4792 0.5941 0.5601 0.5997 0.9306 0.5672 0.6265 1.1293 1.2029 1.3194 0.9338 1.3182 1.9054 0.9733 0.8334 N-acetylthreonine 1.3021 1.2646 0.8591 0.9213 0.9107 0.9767 0.9432 0.7623 0.6401 0.6681 1.3619 1.0626 1.0138 1.1114 1.4832 0.8913 1.0798 0.8585 1.3102 1.4960 1.3220 0.9696 1.4413 1.3501 0.9115 0.8207 1.7068 1.3079 0.8879 1.3001 0.8228 0.8346 0.9862 0.9080 1.1996 1.0940 0.9740 0.7631 0.9161 1.0788 0.9848 0.9445 1.1619 1.0015 0.9632 0.9234 0.8526 0.9985 0.9249 1.1495 0.8940 0.9710 1.3515 1.2853 1.1322 1.4237 1.1097 0.9107 0.8716 0.8878 1.2844 1.2185 1.2773 1.2493 1.0255 0.9762 0.9976 1.0943 1.4011 1.2840 N-acetyltryptophan 1.3307 0.9926 0.5039 0.6333 1.0074 0.8092 1.8119 0.8905 0.5039 0.5039 1.1093 0.7767 1.3606 0.7777 1.1140 0.5976 1.4655 1.0517 0.8906 0.9458 1.2894 1.1598 1.3045 0.8471 1.3240 0.7718 0.7680 0.5302 0.7764 1.0148 0.8280 0.6173 1.4396 1.0808 1.3252 1.5413 1.5647 1.0282 1.1382 1.3739 1.1922 1.0898 1.1062 1.0007 1.4022 0.9509 0.9502 1.1455 0.8819 1.2260 0.9053 1.0051 0.9993 0.7333 0.6853 0.8514 1.2136 0.7160 0.6562 0.6190 0.8005 0.7919 0.8015 0.5823 1.2087 0.9466 2.2651 1.4357 1.0853 0.8487 N-acetyltyrosine 1.9683 1.4308 0.7786 0.8070 2.0405 1.5979 2.1689 1.3337 0.4356 0.6152 0.9783 0.7595 1.4029 0.7566 0.9700 0.6426 0.7355 0.7484 0.7399 0.9378 0.9253 0.4128 1.9446 1.6657 1.1826 0.4128 1.2619 0.4160 0.8222 1.2389 1.2990 1.0217 1.0459 0.6751 1.1894 1.3188 1.1677 0.6941 0.5773 0.8471 1.0976 0.7597 1.1837 0.9688 1.4318 0.7810 1.5510 1.0312 0.8256 0.8229 1.8023 1.5269 0.8952 0.5472 2.8657 1.5494 2.0558 1.3445 0.8108 0.6855 1.0343 0.6458 1.4131 1.1893 0.4128 0.5183 1.0407 0.9220 1.4561 0.5928 N-acetylvaline 1.0136 1.2696 1.3371 0.7593 0.8812 1.5157 0.8210 0.6329 0.9275 0.8185 0.8458 0.9878 1.1920 1.0946 0.9851 0.7717 1.0082 0.9081 1.0508 1.0870 1.0447 0.9362 1.3657 1.1226 1.1509 0.8325 1.2306 0.9784 0.8744 1.5920 0.8672 0.7374 1.2201 0.9918 1.3445 1.3756 1.2222 0.7976 0.9822 1.0004 1.0672 0.9576 1.1827 0.9795 1.1791 0.9704 0.9153 1.1990 1.0617 0.9261 0.9359 0.9156 1.1921 1.1059 0.8652 1.0419 0.9485 0.8384 0.8446 0.8966 1.0695 0.9838 1.0130 1.1116 0.9663 0.9996 1.1103 1.1653 1.2914 1.0614 N-behenoyl-sphingadienine (d18:2/22:0)* 1.1325 1.2474 0.8203 0.8344 1.1816 1.4758 0.8703 0.9238 0.6158 0.9315 1.4735 0.9689 0.4645 0.7959 1.2041 1.0311 1.1249 1.0740 2.0233 1.9948 0.7574 0.9233 2.0238 2.2679 1.3015 1.3599 0.6631 0.6938 0.5090 0.5109 0.7837 0.8417 2.0235 2.2072 0.8025 1.3770 0.4987 1.1038 1.8035 1.5608 1.2947 1.4814 1.5045 1.2790 1.5306 1.0791 0.9795 0.8123 1.3549 1.3198 1.3104 1.7102 0.6006 0.7991 0.4946 0.7190 1.2657 1.1930 0.4578 0.8089 0.5867 0.7506 0.3247 0.5345 0.9096 0.4326 0.5533 0.3930 1.0205 1.1376 N-carbamoylalanine 0.5958 0.6645 0.4764 1.6107 0.8646 1.1729 0.5212 1.9151 0.2545 0.2545 0.8667 0.4204 1.4969 0.7341 1.2575 1.7141 1.4027 1.3102 1.6445 2.2515 0.4165 1.1333 3.4674 1.9105 0.5335 0.5697 0.2545 1.4184 0.5923 0.7393 0.2545 0.6141 2.8271 1.4730 0.3472 0.2545 0.8984 0.2545 0.2545 0.2545 0.2545 0.6136 0.2545 0.5747 0.2545 0.2545 1.3664 0.2545 0.7858 1.1126 0.2545 0.2545 1.2829 1.6149 1.0345 1.3445 0.9402 0.2545 0.2545 1.7714 0.7309 0.7641 0.2545 0.2545 0.2545 0.2545 1.0000 0.2545 0.2545 0.2545 N-delta-acetylornithine 0.3865 1.0316 0.4149 0.8836 0.4654 0.7835 0.3932 0.2596 0.3310 1.3172 1.2653 1.8053 0.7251 1.3073 1.2768 2.3600 0.8930 1.6491 1.1138 2.4604 0.7673 1.1955 0.5103 1.3445 0.4032 1.3646 1.9058 2.8203 0.3917 0.5877 0.4726 0.7892 1.2866 1.8607 0.9684 2.7453 0.9059 0.9611 1.6503 2.6926 1.4145 1.0340 0.4913 0.9942 0.8215 1.1056 1.1517 1.4198 0.9059 1.5696 0.3901 0.9543 1.3795 2.0295 0.5192 0.8607 0.2274 0.7259 1.1636 2.1313 0.7587 0.9629 0.6756 1.1034 0.5858 1.0058 1.6747 2.0537 0.4587 1.4799 nervonoylcarnitine (C24:1)* 1.1562 1.0037 1.0225 1.0518 0.8307 1.2877 0.5090 0.8933 0.7084 0.6591 1.4088 2.0469 0.8400 1.2813 1.0689 0.6730 1.2985 1.4496 0.5090 1.0000 0.9039 1.1444 1.9053 1.9054 1.4218 0.9319 0.7267 0.6303 0.6284 0.5090 0.5090 0.7645 0.6254 1.0218 0.7980 0.7064 1.1503 0.8305 0.9372 0.8061 1.0988 1.5988 1.1496 1.4408 1.3321 1.2019 0.7627 1.0960 1.4251 1.2489 1.0849 1.0000 0.5090 0.5090 0.5090 0.6979 0.5090 0.6607 0.6682 0.6526 0.9714 0.7442 0.6287 0.7121 0.5090 0.9064 1.1081 1.3626 1.6052 0.7833 N-formylanthranilic acid 1.2906 1.2834 0.6591 0.9520 0.6786 1.1519 1.3373 0.5048 0.9219 0.4447 1.5640 1.2488 0.7692 0.4447 1.2185 0.8251 1.1183 0.7598 1.2248 0.9869 0.9077 1.3749 1.0131 0.7524 1.3719 1.5109 1.6235 0.4447 1.0773 1.6840 0.8116 0.9038 0.7820 1.1219 0.7973 0.8979 0.8371 0.5553 0.9989 1.5937 1.8701 1.2362 2.0779 1.0513 0.7044 1.0011 1.2304 0.6622 1.4559 0.7276 0.6666 0.5213 1.9459 1.1095 1.2862 1.0300 1.9122 1.1840 0.9525 1.2018 1.3283 0.8611 0.8962 0.9040 0.7758 0.5634 0.9527 1.1469 0.5844 0.5044 N-formylmethionine 0.9574 1.0533 0.8077 0.8301 0.9700 1.0880 0.6775 0.5475 0.6912 0.7691 0.9967 1.0919 1.1929 1.0475 0.9492 0.8427 1.0350 0.9522 1.1695 1.2859 1.0441 0.8926 1.4155 1.2837 0.9975 0.7499 1.3041 1.1411 1.0769 0.9848 1.0025 0.8202 0.9456 1.0307 1.1271 1.0859 1.0577 0.9973 1.1199 1.0921 0.9055 0.8890 0.9649 1.0272 0.9770 0.9390 0.9118 1.1293 1.1181 0.9605 0.9436 0.9746 1.2630 1.3179 1.0027 0.9914 0.7881 0.8089 0.8509 0.6546 0.9931 1.0130 0.9671 1.0140 1.0705 1.1391 1.0985 1.1830 1.4408 1.1940 N-formylphenylalanine 1.0352 0.5921 0.4693 0.4693 1.0801 0.9335 1.1513 0.9320 0.7600 0.4693 1.0000 0.7986 1.7846 1.7358 1.1004 0.5673 1.0823 0.8173 0.5054 0.8215 1.2346 1.5174 0.9024 0.8192 1.0748 1.0651 1.0888 0.6347 0.8406 0.7905 0.9506 0.4693 1.2267 1.0888 1.0305 1.7842 1.2228 0.9713 1.2003 1.2430 1.0068 0.7200 0.8579 0.9637 1.2146 0.8115 0.9711 1.1166 0.9181 1.4518 0.9671 1.0449 0.7684 1.0952 0.9347 1.0652 1.1568 0.8893 0.9633 0.9759 1.1820 1.2300 0.9932 0.8044 0.9676 0.8010 1.0210 1.1040 1.4709 1.1848 nicotinamide 1.2067 1.1571 0.4273 0.7302 0.9772 1.0673 1.0578 0.5037 1.4887 0.8722 0.8156 0.8329 0.9823 1.1989 0.9313 0.6689 1.4258 1.1355 1.0923 0.7812 0.9116 1.7531 1.5758 1.0162 1.2126 1.3291 0.6036 2.5693 1.3641 0.8062 0.8996 0.9838 1.7435 2.6334 0.9154 0.6325 0.9218 0.6112 0.3726 0.2962 1.4601 1.6109 1.7394 0.4121 1.4694 1.4745 1.4587 2.2512 0.9334 1.7372 0.7463 1.0945 1.0702 0.8046 0.5792 0.6179 1.5305 1.0666 0.8313 1.2817 0.6397 0.7784 1.5134 0.6761 0.5863 0.6692 0.8964 1.1835 1.4205 1.1848 N-methylproline 0.3474 0.3756 4.8206 1.9178 1.5763 1.7267 0.6687 1.0532 0.1483 0.6389 0.9297 0.6369 1.5834 0.7615 0.5164 1.7141 0.6761 0.9468 0.6443 1.7881 0.6406 2.4739 0.8778 1.7473 1.1073 0.9247 13.4812 1.6535 1.5176 1.8017 0.5373 1.8839 0.5470 3.2628 0.3781 1.6831 0.7747 0.7269 1.5662 2.2724 2.5017 1.0305 1.0552 1.1609 0.4769 0.6861 0.3085 0.1567 0.5856 0.6184 0.2096 0.5642 1.2277 5.5322 1.0140 1.5700 1.2505 0.4614 0.9860 0.8119 10.8342 10.2292 5.2910 1.4269 0.7899 0.5500 0.8296 0.2845 2.1823 1.2692 N-methyltaurine 0.7474 1.2352 0.1596 0.2132 2.3136 1.2308 0.1596 0.1596 0.1596 0.1596 0.1596 0.1596 0.1770 0.8915 0.1596 1.2971 0.3750 0.2199 1.9091 1.2935 0.5963 0.3644 1.8366 1.1085 0.1596 0.7161 0.1596 1.1721 0.1596 1.2919 0.1596 0.3836 0.1596 0.6609 0.1596 1.6481 0.1596 1.1267 1.9165 1.4275 0.1814 1.5666 0.1596 1.8139 0.2417 1.6149 0.1596 1.0274 0.1596 0.6266 0.1596 1.6808 0.1596 0.1596 0.3928 2.0817 0.2767 0.8710 1.0000 1.0825 1.0383 0.7935 0.5850 0.7985 0.1596 0.6466 0.8775 0.1596 0.1596 1.1774 N-oleoyltaurine 0.2420 1.2082 0.7577 0.8460 0.2420 0.2420 0.2420 0.9108 0.8776 1.0000 0.2420 0.6941 0.2420 0.9727 0.9584 0.2420 0.2420 1.2770 1.1865 1.9965 0.2420 0.8147 1.1678 1.1875 0.2420 1.0238 0.9685 0.9112 0.2420 0.2420 0.2420 0.2420 0.2420 1.1317 1.3035 1.9605 1.1624 1.0807 2.3106 1.6360 0.6024 1.1208 0.5535 1.2145 2.4922 1.7600 0.4766 0.6793 1.5262 1.1368 0.5507 0.8707 0.8217 0.7256 0.2420 0.6637 0.7337 1.0266 0.9734 0.7755 0.7560 1.4975 0.9047 1.2794 0.4461 1.1887 1.2859 2.1779 1.4450 0.8237 nonadecanoate (19:0) 0.7187 0.9210 1.6827 1.0185 0.5848 1.3961 0.7277 0.7519 1.4296 1.5586 0.6884 1.3480 0.7483 1.0521 1.0291 0.9090 0.8820 1.0120 1.3587 1.0610 0.8991 1.3476 1.4785 1.0348 1.1497 0.9880 0.7561 1.0201 1.0674 0.7840 0.6876 0.5665 1.0364 0.9177 0.8834 0.8821 1.2381 1.0123 1.6290 1.0580 0.7710 1.2587 0.8204 1.1857 1.3013 1.5626 0.9384 0.6910 1.6186 1.2556 0.7825 0.9041 1.0009 0.8702 0.6144 0.9288 0.7917 0.9179 0.9370 0.7526 0.5635 0.7346 1.0430 1.3346 0.9182 1.0926 0.9991 1.5483 1.3542 1.0337 nonanoylcarnitine (C9) 0.9545 2.1066 0.9050 1.7662 0.3739 1.0634 0.7115 0.6060 1.3049 1.0797 1.3091 1.8962 0.4886 0.6715 0.6959 0.7386 0.4778 1.0455 0.7300 0.9066 0.5927 1.1581 1.0467 1.1969 1.1890 0.9044 1.9680 1.5958 0.9239 0.6847 0.5639 0.4969 1.6920 1.2342 3.2349 1.7055 1.3135 1.4906 0.9497 0.3686 0.3686 1.1021 0.7104 0.8126 0.3686 2.0867 0.6917 0.6607 1.1007 0.3686 1.6229 1.3123 1.0375 0.7141 0.3686 0.9120 1.2846 1.5183 1.0000 0.3686 0.9632 0.6984 0.6937 1.0463 0.7490 0.9232 0.9701 1.1818 1.6527 1.4374 N-oxalyl glycine (NOG) 0.4651 0.2988 1.1884 0.8013 1.2478 1.9339 1.0000 0.6328 0.2988 0.6173 0.8132 0.9313 0.4199 0.5069 1.1029 1.2261 1.0396 1.0207 0.6710 0.9376 1.0421 1.5586 0.8251 1.0328 1.3529 0.5724 1.4622 1.0562 0.6648 1.1451 0.7692 0.5710 0.9127 1.6225 1.0803 2.2863 0.8339 0.8805 1.3672 1.4805 0.9039 0.6887 0.9287 0.8349 1.2479 1.3252 0.6601 0.9286 0.5506 1.0688 0.8125 0.9554 0.8206 1.0845 1.0296 1.3345 0.8773 0.9082 1.0913 0.9704 1.4473 1.3211 1.1064 1.3112 0.6951 0.6736 1.5185 1.2463 1.5756 1.2014 N-palmitoylglycine 0.6667 1.0116 1.2313 1.0351 1.0472 1.6568 0.9153 1.3168 0.6862 1.2334 1.0978 1.6440 0.5394 0.9884 0.9504 0.6175 0.9642 0.9845 1.0230 0.7622 0.7320 0.9087 0.8294 0.9032 1.0278 1.0813 1.2548 0.9680 1.2651 1.0805 0.9110 0.6943 0.7257 1.1154 2.0165 1.5264 0.8858 0.8503 1.2646 1.2022 0.7261 1.2168 0.9227 1.2497 2.3572 1.7302 0.7538 0.6573 1.0398 0.9201 0.7891 0.7906 1.0515 1.1035 0.6628 1.0820 0.8515 1.0403 1.1351 0.8298 0.9602 1.3158 1.0441 1.6294 0.7007 0.8427 1.0483 1.1869 0.9179 0.6772 N-palmitoyl-sphingadienine (d18:2/16:0)* 1.3313 1.2840 1.0281 1.1516 1.1503 1.4826 0.7133 0.8335 0.6682 0.6966 1.0528 1.2296 0.6594 0.9917 1.1333 0.9178 1.0619 0.8776 1.0083 1.2372 0.7974 0.9677 1.7180 1.7652 0.9124 0.9065 0.7350 0.5462 0.7487 0.6999 0.8892 0.7011 1.7058 1.7907 1.1484 1.4229 0.6568 1.0041 0.3874 0.3874 1.5236 1.9661 0.3874 0.3874 0.3874 0.6736 0.3874 0.3874 1.0001 0.3874 1.0605 1.3211 0.3874 0.3874 0.3874 0.5495 1.5241 1.3378 0.7861 0.5579 0.3874 0.3874 0.3874 0.6957 0.3874 0.3874 0.3874 0.7780 1.1942 0.9999 N-palmitoyl-sphingosine (d18:1/16:0) 1.2791 1.3272 0.9791 1.1086 1.2052 1.4706 0.9657 1.0041 0.8245 0.7705 1.0743 1.1259 0.8577 1.1354 0.9151 0.8459 1.2427 0.9959 0.9727 1.1307 0.8772 0.8914 1.6067 1.6832 1.1345 0.9245 0.8090 0.6922 0.7977 0.7180 0.8307 0.7956 1.7048 1.4322 1.1030 1.2164 1.2963 1.2018 0.9082 0.9191 1.7675 1.7561 1.0103 1.0296 1.5515 1.4571 1.1226 1.1665 1.6026 0.9306 1.2471 1.3179 0.8197 0.7161 0.4968 0.6535 1.3515 1.1526 0.8693 0.9897 0.7016 0.7291 0.7648 0.9524 0.9043 0.9886 0.8636 0.8901 1.1477 1.1580 N-stearoyl-sphingosine (d18:1/18:0)* 1.3978 1.2272 0.8675 0.7605 1.1103 1.2643 1.7281 1.8813 0.9569 1.0000 1.0331 1.0933 0.7029 1.0015 0.8906 0.7266 1.4521 1.3041 0.5052 0.7042 0.8283 0.8081 1.9161 1.8240 1.1729 0.9610 0.9655 0.6765 0.6421 0.6651 0.8427 0.6055 1.7115 1.5184 1.0000 1.3023 1.8064 1.4503 0.2542 0.5742 1.2295 1.6186 1.0471 1.0000 2.5706 1.7620 1.0115 0.9788 2.9575 1.3446 1.1021 1.5996 0.7993 0.7518 0.6061 0.2542 2.7221 2.0601 0.8911 0.8088 0.6577 0.4889 0.4991 0.7557 0.6093 0.9084 1.4993 1.2815 0.9648 0.8392 octadecadienedioate (C18:2-DC)* 0.8887 0.6678 2.3707 1.6832 0.5252 1.1167 0.2501 0.8299 1.6894 0.7106 1.5940 1.0354 2.5420 0.4049 3.6679 0.9213 3.5207 0.3824 4.3685 1.1519 2.3432 0.8065 0.6565 0.6246 1.2452 3.2524 1.0466 0.7659 0.9646 0.7648 0.3980 0.5196 0.8802 1.1498 2.0968 1.1017 0.7926 0.7790 9.5937 1.0123 1.1627 0.8514 1.8286 1.4301 2.2798 1.2872 0.7520 0.3839 1.5691 0.7608 0.3781 0.4735 1.1780 0.9904 0.5936 1.8177 0.8993 0.5619 1.7060 0.6557 9.0642 1.0096 1.9432 1.0159 3.7758 1.6354 0.8493 0.9437 0.9299 0.6623 octadecanedioate (C18) 1.0142 1.4545 2.1621 1.5391 0.6975 1.3542 0.8792 0.9858 0.9050 0.7147 0.8846 0.9452 0.4825 0.9038 1.1632 0.7187 0.6005 0.7025 1.2782 1.0428 0.6316 0.8678 1.1894 1.0350 1.1521 1.1504 0.9504 1.0928 1.4236 0.8951 0.8251 1.0615 1.1056 1.3932 1.4286 0.9423 1.0459 0.9599 1.2343 0.7689 0.7758 1.2013 1.6130 1.3301 1.1840 2.0033 0.7263 0.5988 2.9280 0.6109 0.2868 0.6989 1.1026 1.2243 0.3876 0.8310 0.7589 0.6807 1.1018 0.6992 0.4895 0.8651 2.2742 1.5775 1.9021 0.9438 2.1970 1.3598 1.0401 0.6992 octadecanedioylcarnitine (C18-DC)* 1.8411 2.6868 2.0666 3.0230 0.7251 1.1900 0.1931 1.1186 0.7632 0.5429 1.0418 1.7454 0.4881 0.6331 0.7407 0.6905 0.6568 0.8428 1.5468 1.3428 0.7112 0.9295 1.2762 1.0099 1.4417 1.1613 0.8022 0.6681 0.9901 0.4747 0.5192 1.0455 1.7851 2.4881 1.1665 0.9127 0.8443 0.8430 1.0000 1.0285 0.1931 0.1931 1.9231 1.6338 2.2665 1.5646 0.1931 0.1931 3.0452 0.6558 0.1931 0.1931 0.5367 1.4589 0.1931 0.6901 0.1931 0.1931 0.1931 0.7382 0.8964 0.6346 1.2757 1.3905 1.2803 0.8601 0.1931 0.1931 0.7548 0.1931 octadecenedioate (C18:1-DC) 0.9698 1.6923 2.2359 2.7206 0.7259 1.4383 0.5262 0.9291 0.9002 0.9747 0.9723 1.2758 1.0253 0.8934 1.7052 1.6915 1.1417 0.7725 1.6660 1.4620 0.8032 0.6645 0.8349 0.9038 1.3014 1.5238 0.8101 0.7938 1.4961 0.7737 0.4107 0.7436 4.0607 2.0080 1.9926 1.3750 0.8394 1.0802 1.8161 1.0419 1.3770 0.9271 1.9906 1.4382 1.2330 1.7659 0.5182 0.5294 1.9406 1.1774 0.3927 0.5583 0.8301 0.9239 1.3668 0.8902 0.4892 0.6716 0.8322 0.6829 1.6154 0.7446 1.3797 1.4161 2.2541 1.2050 0.9581 1.1822 0.9382 0.7682 octadecenedioylcarnitine (C18:1-DC)* 1.2136 2.1581 2.8756 2.8953 0.6808 1.4438 0.3305 1.1082 0.7370 0.5915 0.9209 1.4119 0.3690 0.6936 0.9466 0.9575 0.6674 0.8507 1.5183 1.4053 0.4902 0.7505 0.9881 1.0204 1.1005 1.1203 1.0119 0.9252 1.3518 0.5641 0.3541 0.7612 3.2783 2.5543 1.7254 1.3669 0.4082 0.8321 1.1612 1.0445 1.0242 0.8062 1.5976 1.4658 1.2487 1.5960 0.3305 0.3305 2.3258 0.7243 0.3305 0.3305 0.5744 0.4917 0.6090 0.3305 0.3305 0.3305 0.3305 0.5586 0.6992 0.3305 0.9758 1.5077 1.4226 0.6154 0.4198 1.1756 1.0827 0.3305 octanoylcarnitine (C8) 0.9594 1.9785 0.7609 2.0471 0.3067 1.0124 0.5311 0.7925 1.0625 1.0003 1.0131 1.8793 0.2311 0.5845 0.4693 0.7538 0.5245 1.0545 1.0573 0.9078 0.2738 0.9135 1.0080 0.9997 1.0320 0.9382 2.4720 2.2491 1.2148 0.4742 0.4447 0.6202 1.9198 1.6372 5.4417 2.7109 1.0160 1.6110 1.1546 1.2988 0.6947 0.9180 0.4935 0.8467 1.2699 2.2380 0.4683 0.8097 1.1859 0.3987 0.9840 1.4810 0.7459 0.5971 0.8216 1.0818 1.1614 1.3086 0.9506 0.7497 0.7706 0.8930 0.8509 1.1532 0.5039 1.1223 1.2747 1.4506 1.4968 1.5083 oleate/vaccenate (18:1) 0.4633 0.9432 1.9019 0.9423 0.3516 2.2262 0.5420 0.8708 1.2932 2.4636 0.3902 1.7217 0.2630 1.3726 0.9202 1.0107 0.7416 1.4207 1.6219 0.9344 0.3962 1.2958 2.2347 1.6307 0.9970 1.0030 0.5157 1.1366 1.9653 0.7869 0.4346 0.3853 1.4888 1.0536 0.8944 1.1340 1.5919 1.1746 1.8442 1.0602 0.4563 1.1348 0.6289 1.1764 1.3055 2.1034 0.7008 0.4661 1.8759 1.5204 0.4671 0.9744 1.0093 0.8456 0.2404 0.8687 0.5599 0.8392 0.9755 0.8785 0.2732 0.6330 0.9907 1.4223 0.5291 1.1770 1.2793 2.3545 1.6270 1.2469 oleoyl ethanolamide 0.4844 1.0876 0.9962 0.8025 0.3594 1.9705 0.9492 1.0297 0.9343 1.6985 0.8202 1.4904 0.6670 0.9966 0.9112 1.0927 0.6454 1.0034 1.2350 1.4973 0.6538 1.1320 1.7100 1.6880 0.9500 0.6440 1.3605 1.5044 0.9415 1.1269 0.8407 0.6855 0.8910 1.4846 1.0996 1.5492 1.4121 0.9545 1.1913 0.9825 0.5917 1.2412 0.5702 0.8592 2.1284 1.6703 0.8550 0.7774 1.0820 1.3817 0.5170 0.7711 1.4435 1.0173 0.4663 1.0417 0.6811 0.8029 0.9827 1.0598 0.7054 1.3452 1.1957 1.3335 0.8729 1.1962 0.9234 1.3201 1.1732 0.9412 oleoylcarnitine (C18:1) 0.8428 1.2602 1.1087 1.1722 0.5597 1.3837 0.6279 0.9145 0.7856 0.8452 1.0343 1.7009 0.5424 1.2370 0.7704 0.8816 0.9393 1.3695 1.0858 1.0783 0.6400 1.2210 1.4854 1.5748 1.0374 1.0828 0.8891 0.8588 0.8622 0.6339 0.6030 0.7599 1.0345 1.1951 1.1008 0.9657 0.9977 1.2655 1.3152 1.3313 1.0898 1.4352 0.9003 1.2455 1.1828 1.7542 0.5453 0.5600 1.7199 0.9675 0.6961 1.0634 0.8855 0.7540 0.5391 0.9938 0.8403 0.7770 1.1684 1.0023 0.6416 0.8866 0.8732 1.3461 0.5566 0.9406 1.0877 1.5835 1.5343 1.0619 oleoylcholine 0.1147 0.1147 0.2637 0.5008 1.0394 0.4113 2.1418 0.3806 0.2247 0.3576 1.8168 0.8876 1.8526 1.9469 0.9001 1.7959 0.8458 1.4683 1.0642 2.3381 2.3480 1.3888 1.0453 1.2868 0.9823 0.5216 0.2619 0.1147 0.5130 0.7748 1.8838 2.1090 0.9616 2.6607 1.0177 0.2844 0.4729 1.0838 0.7053 1.0703 1.2312 3.0985 1.1451 1.2454 1.6875 0.1824 1.4907 1.0377 0.3347 0.1147 0.8866 0.9393 0.4433 0.4321 0.6114 0.5079 2.2346 1.8270 1.3303 1.1503 0.1147 0.1147 0.1617 0.8465 1.3070 0.9967 0.5212 0.9953 0.1147 1.0033 oleoyl-linoleoyl-glycerol (18:1/18:2) [1] 1.1222 0.8258 0.7171 1.0333 0.3997 0.7088 0.7048 0.9929 0.8413 0.9066 1.3820 1.0598 0.8585 1.9907 1.0071 1.1522 2.5550 2.1634 1.0403 1.7805 0.5673 1.4568 1.2360 1.6006 1.0430 1.0832 0.7253 0.3377 0.9369 0.8577 0.6861 1.2640 0.6976 0.9186 0.9718 1.6324 0.1157 0.5613 0.1157 0.1157 0.1157 1.4357 0.1157 0.1157 1.1022 0.5080 0.1157 1.3288 1.2870 1.3798 0.1157 0.7435 0.1157 0.1157 0.1157 0.1157 0.4224 0.1157 0.1157 0.1157 0.1157 0.1157 0.1157 0.1157 0.4210 2.5033 0.1157 0.1157 0.1157 1.0000 oleoyl-linoleoyl-glycerol (18:1/18:2) [2] 1.1958 0.8402 0.7030 1.0121 0.4330 0.6647 0.7910 1.0231 0.8501 0.8865 1.3827 1.0324 0.8479 1.9173 0.9529 1.0988 2.7040 2.1638 0.9879 1.7025 0.5248 1.4171 1.2142 1.6210 1.1114 1.0562 0.6867 1.9871 0.8611 0.8228 0.6907 1.2473 0.7317 0.8775 0.8910 1.6004 0.8616 0.9474 0.3411 0.2602 1.5432 1.8138 0.2602 1.0526 1.6101 0.5024 0.6134 2.0109 1.5329 2.5977 0.2602 1.2447 0.4370 0.2602 0.2602 0.6666 1.1944 1.2349 0.2602 0.2602 0.2602 0.2602 0.4302 0.6510 0.4842 3.1207 0.2602 0.2602 0.4511 1.3873 ornithine 1.2192 1.1856 0.8824 1.0794 0.9394 1.3011 0.9594 0.8299 0.4912 0.8092 1.1351 0.9058 0.8440 0.8627 1.0834 1.2698 0.8516 0.9217 1.5967 1.3333 1.1045 0.7780 0.9917 1.1633 1.0284 0.7355 1.1539 1.3181 0.8537 0.6829 0.8935 0.8949 1.0575 1.0083 1.0663 1.1045 0.9195 1.0273 1.1354 1.2810 1.2771 1.1866 1.2805 1.0532 1.1244 1.2164 0.8219 0.7714 0.6354 0.8427 0.9636 1.1150 0.9061 0.8870 1.3252 1.2463 1.0029 1.0021 1.2731 0.9883 1.3853 0.9979 0.7997 0.8652 0.5867 0.7008 0.9628 0.7144 1.0175 0.9175 orotate 0.9923 0.9788 0.8689 0.8474 1.1905 1.1880 0.8945 1.1212 0.8376 0.7675 0.7678 1.0077 2.1486 1.2727 0.9060 0.8334 1.2731 1.4076 1.5617 1.5183 0.8562 0.7746 1.4538 1.3705 0.7249 0.7511 0.7351 0.6043 1.0651 1.1112 0.8702 0.7075 1.1773 1.2590 1.1261 1.0387 1.7971 1.5280 0.9876 0.9116 0.8768 1.0124 1.1869 1.2823 0.8222 0.9263 1.4230 1.6087 1.3579 1.3651 0.8797 0.9020 1.0158 1.1382 0.9415 0.9263 0.6222 0.6717 0.7195 0.6442 0.8519 0.8370 0.8426 0.9667 1.0623 1.0593 1.0756 1.5134 1.7140 1.6746 orotidine 1.2789 1.1205 0.8120 0.7679 1.0427 1.0010 0.5373 0.5980 0.5571 0.5276 0.9641 1.0698 1.0827 0.9153 0.8028 0.9990 1.2931 1.1142 1.5266 1.2729 1.0280 0.8158 1.5145 1.0889 0.8523 0.6136 0.8332 0.6082 1.2753 0.9897 0.6612 0.5881 1.1900 1.1551 1.2704 1.0373 1.1018 0.9111 0.9772 0.9008 1.0936 0.9593 1.5973 1.5039 1.0212 0.9788 0.9658 0.9783 1.0763 0.9225 1.1049 0.8507 1.2856 1.3909 1.2681 1.3267 0.8315 0.9071 0.8848 0.8382 0.7683 0.7754 1.1014 0.9345 1.3043 1.1404 1.4357 1.9611 1.0437 0.9222 O-sulfo-L-tyrosine 1.4070 1.1400 0.6552 0.7457 0.8212 1.0175 0.6735 0.6131 0.6741 0.7246 0.9825 1.0786 1.2103 1.1811 1.1385 0.9080 1.1925 0.9012 1.4544 1.3649 0.9298 0.8214 1.3898 1.0809 0.9596 0.5882 1.1520 1.0682 1.0293 1.9742 0.8037 0.7457 0.5252 0.5955 1.1787 1.1876 1.0258 0.9477 0.8093 1.0044 1.1506 1.1444 1.3959 1.3067 1.0821 1.1328 0.9811 0.9529 1.1279 0.8523 1.0187 0.9655 1.2861 0.9956 0.9576 1.1660 0.7338 0.7692 0.9359 0.9108 0.7450 0.6205 1.0048 0.9110 1.4812 1.0741 1.2381 0.7140 1.0820 0.9822 oxalate (ethanedioate) 0.2124 0.2250 1.0996 0.8155 0.9022 1.3312 1.1402 0.8201 1.0459 1.0340 0.8695 0.7485 1.0010 1.0844 1.1370 1.2295 1.1369 1.0000 0.8509 1.1448 1.0884 1.4509 1.1231 0.9687 1.1159 1.0291 0.9175 0.2124 0.5691 0.8658 0.8821 0.7280 0.8749 1.2761 0.7793 0.9264 0.9886 0.9617 1.2305 1.2955 1.1809 1.1188 0.8848 0.9860 1.1321 0.9807 1.0007 0.8824 0.8122 1.0050 0.7603 0.7479 0.9410 0.7823 0.7873 0.9944 1.1222 1.0614 1.0838 1.2817 1.2135 1.0674 0.9545 1.0737 0.9993 0.7334 1.1650 1.2501 0.9610 1.0917 palmitate (16:0) 0.6413 0.9860 1.6775 0.9797 0.5522 1.9652 0.7676 0.9445 1.2642 1.9763 0.5969 1.4568 0.5471 1.1156 0.8444 0.8279 0.7208 1.1451 1.1109 0.7995 0.6636 1.1598 1.4830 1.1087 1.0247 1.0140 0.6955 1.1449 1.5902 0.8134 0.6209 0.5162 1.3465 1.0140 0.9815 1.0180 1.3788 1.0769 1.3779 0.8405 0.5809 1.0836 0.6260 1.1634 1.2877 1.8352 0.8428 0.5544 1.7608 1.3206 0.5905 0.9689 1.0580 0.9143 0.3887 0.8763 0.7473 0.9989 0.9724 0.8874 0.3235 0.6253 1.0011 1.4346 0.7514 1.1891 1.3577 2.4513 1.3129 1.0697 palmitoleate (16:1n7) 0.6345 1.2715 1.8837 0.7961 0.4085 3.3832 0.7794 1.3071 0.8416 2.4850 0.4575 2.5791 0.1746 1.2968 0.9323 1.1979 0.6511 1.5543 1.3937 0.7878 0.3436 1.0678 2.5248 1.7865 0.9317 1.0272 0.5420 1.1926 2.0887 0.8837 0.2615 0.1960 1.3459 1.0463 0.6978 0.9728 2.0540 1.6551 1.9094 0.9939 0.3379 0.8816 0.5713 1.2290 0.8681 2.0926 0.7226 0.5120 1.8986 1.8442 0.3842 1.0061 1.0231 1.0804 0.1207 0.5411 0.5220 1.0407 0.5943 0.5588 0.2026 0.5532 0.8351 1.4104 0.6129 1.3669 1.9247 3.2220 1.4234 1.3953 palmitoleoylcarnitine (C16:1)* 0.8965 1.8656 1.6172 1.8129 0.4611 1.7865 0.7280 1.1322 0.7149 0.6427 1.1015 2.3582 0.3852 1.0162 0.7375 0.7908 0.7717 1.5778 1.4493 1.1861 0.5184 1.4819 1.8761 1.7520 0.9779 1.0925 1.1227 1.0213 0.9838 0.6076 0.4025 0.5186 0.9088 0.9468 1.3730 0.9000 1.0674 1.5729 1.6927 1.4832 0.7340 1.3733 0.7581 1.2663 1.2001 2.4884 0.4570 0.5152 3.0001 0.6956 0.5899 0.9819 0.8539 0.6947 0.4620 0.8575 0.7876 0.6124 1.0181 0.7699 0.4635 0.6715 1.0765 2.0151 0.6768 1.2642 1.4653 2.1326 2.3867 1.2491 palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]* 1.4797 1.0116 0.6992 0.9569 0.4225 0.6307 1.3132 1.6818 0.5450 0.7698 2.1055 1.6094 1.1126 2.3274 0.9560 0.9884 2.4255 3.1057 0.7872 1.5582 0.7542 1.3905 1.2450 1.7856 1.0840 1.3507 0.7900 0.3692 0.9109 1.0840 0.5016 0.5073 0.6034 0.6784 0.6650 1.2264 0.3692 0.8656 0.3692 0.6725 1.3543 1.3438 0.3692 0.9964 0.8957 0.3692 0.3692 2.0297 1.0039 1.4700 0.3692 0.3692 0.5585 0.3692 0.3692 0.5538 0.9591 1.0375 0.3692 0.3692 0.3692 0.3692 0.3692 0.8297 1.9370 2.6148 0.6681 0.3692 0.3692 1.0036 palmitoyl dihydrosphingomyelin (d18:0/16:0)* 1.1777 1.0096 0.8554 0.9528 1.1816 1.1794 0.8716 0.9310 1.2475 1.0032 0.8820 0.8717 1.5722 1.3218 0.8487 0.8352 1.1757 0.9696 1.0099 1.0041 1.0054 1.0220 1.4520 1.2348 0.9165 0.9403 1.0160 0.8471 0.9968 0.9708 0.9884 0.9183 0.9072 0.9612 1.0411 1.1119 1.1137 0.9761 0.9034 0.9307 1.4079 1.1668 1.2059 1.0793 1.0504 0.9379 1.1376 1.1122 1.2833 0.9341 1.0435 1.0926 0.6221 0.5794 0.8405 0.8216 1.1660 1.0239 1.0812 1.0760 0.9178 0.8280 0.6586 0.8321 0.8679 1.0916 0.9197 0.8004 1.1215 0.9492 palmitoyl sphingomyelin (d18:1/16:0) 1.2027 1.0944 0.8874 0.9572 1.0085 1.0715 0.8435 0.8774 0.8582 0.8688 0.9019 1.0238 1.0315 1.0878 0.8939 0.8770 0.9992 0.8740 0.8854 1.0098 0.9838 1.0407 1.2450 1.2379 1.0055 1.0008 0.9884 0.8625 1.0161 0.9498 0.9662 0.9388 1.1329 1.1870 1.0296 1.1237 1.0473 0.9741 0.9114 0.9405 1.0665 1.1032 1.1086 1.0757 1.0755 1.0787 1.0376 1.0311 1.0290 0.8729 1.0376 1.1217 0.8659 0.7915 0.7825 0.8450 1.1116 1.0588 0.9778 1.0072 0.8906 0.8962 0.8181 0.9212 0.9853 1.0866 0.8750 0.9023 1.1062 0.9928 palmitoylcarnitine (C16) 1.0371 1.2634 1.1829 1.0459 0.7952 1.3879 0.8677 0.9629 0.7803 0.6930 1.3645 1.5679 0.7665 1.0747 0.7590 0.5880 0.9629 1.1542 0.8033 0.6996 0.9271 1.0928 1.1883 1.0818 1.1647 1.1200 1.0541 0.8628 0.7841 0.7157 0.7285 0.6138 1.1355 1.0963 1.1563 0.8719 0.9246 0.9489 0.7231 0.9544 1.1691 1.2327 0.9955 1.1522 1.2274 1.5092 0.7777 0.7421 1.4938 0.7477 1.0441 1.2012 1.0045 0.8471 0.6846 1.0582 1.2871 1.1202 1.2725 0.8719 0.7659 0.9061 0.8674 1.1682 0.9418 0.9654 1.4109 1.5514 1.2768 0.8178 palmitoylcholine 0.2343 0.2689 0.2556 0.6038 1.0000 0.5121 1.6175 0.5608 0.3056 0.6141 1.9919 0.9775 2.4291 2.0430 0.9069 1.4194 0.8939 1.4893 1.0239 1.8564 2.4521 1.3213 1.0602 1.0976 1.0039 0.6592 0.4703 0.0925 0.5370 0.7657 1.5932 1.5174 0.9760 2.2101 1.1997 0.3312 0.7429 1.1590 0.5530 0.9866 1.1688 3.0877 1.4450 1.3770 1.5995 0.2712 1.7063 1.4144 0.4387 0.2731 1.4665 1.2783 0.7097 0.6588 0.8275 0.6989 2.9400 2.7845 1.7075 1.4757 0.2174 0.1850 0.1708 1.0134 1.5314 1.4114 0.4846 0.9853 0.0925 0.9270 palmitoyl-sphingosine-phosphoethanolamine (d18:1/16:0) 1.1239 1.4033 0.9909 0.8764 1.1008 1.2175 0.7330 0.7041 0.8123 0.7823 1.0485 1.0246 0.9318 1.0583 0.8079 0.8771 0.8504 0.8821 0.9115 0.9400 0.8392 1.0877 1.3124 1.6001 0.9884 1.0033 0.9444 0.8738 1.1162 1.0083 1.0959 0.9967 1.2254 1.2527 1.0455 1.4135 1.2417 1.5005 1.2987 1.0834 0.9589 1.6484 1.3488 1.2555 0.8299 1.0856 0.4982 0.5403 1.1700 0.4982 0.8061 1.8935 0.8063 0.9384 0.4982 0.6262 0.9300 0.9185 1.3879 0.6719 0.4982 0.4982 0.7005 0.8399 1.0411 1.8101 0.6665 0.8515 1.1306 1.0414 pantothenate (Vitamin B5) 0.8824 0.9719 0.9015 0.7184 1.1542 1.6589 0.4980 0.7450 0.8220 0.7370 0.8798 1.0868 1.0234 1.4454 1.1347 1.0925 1.3520 1.4050 1.1823 1.1720 1.3158 1.4233 3.5365 2.7425 0.9212 0.8638 1.2289 0.9766 1.9678 3.5154 0.7689 0.7082 0.6868 0.6904 0.8642 0.9639 1.4409 1.0822 0.9668 0.9974 0.6626 0.7835 1.1869 1.1737 1.3185 1.3827 2.0708 1.9438 1.1377 1.2396 1.1069 1.0926 0.7165 0.8373 0.9415 1.0026 1.6171 1.4737 0.6610 0.7216 0.5558 0.6196 0.7272 0.7292 0.4100 0.7283 3.1665 4.7733 0.8950 0.8393 paraxanthine 1.1354 0.0890 0.0937 0.0890 0.2695 0.0890 0.7379 0.0890 0.0890 0.0890 2.1090 2.6041 1.3227 0.0890 3.8671 0.0890 1.2181 0.0890 0.0890 0.0890 0.2371 0.0890 2.3333 0.0890 2.2267 0.4445 0.5283 0.0890 0.0890 0.0890 0.8646 0.0890 0.0890 0.0890 0.7629 0.0890 2.2089 0.4145 0.2665 0.0890 3.6230 0.0890 5.2140 5.9266 2.0304 0.0890 4.2312 0.0890 4.8691 0.9003 4.6752 2.5730 1.0000 0.0890 1.9317 0.0890 1.0506 0.1202 0.6481 0.1865 0.3403 0.0907 0.4341 0.1270 0.3129 0.2743 4.4144 9.3500 3.2765 0.1083 p-cresol glucuronide* 3.5725 4.5652 1.0050 1.2561 0.5304 0.1169 0.1692 0.2128 0.2836 0.0994 3.9783 1.8980 2.8150 0.2480 7.0547 3.2908 4.9654 0.1024 0.8121 0.9950 0.0994 0.9616 0.2363 0.1294 0.7699 0.6804 1.2733 0.8135 0.7089 4.7541 1.7095 4.0624 1.3592 3.3885 1.5536 0.8684 1.4043 0.6337 0.1033 0.0994 0.6032 2.1018 0.3431 1.0738 2.3080 1.6744 13.2461 0.6182 5.1606 0.4327 1.3183 0.3063 3.0638 1.0577 7.7528 6.6850 3.2003 0.5734 0.3260 0.5392 3.7796 1.2920 0.2809 0.4968 1.3073 3.3817 0.9423 0.3287 0.1505 0.1307 p-cresol sulfate 1.3696 1.4492 0.8093 0.7862 0.4295 0.3935 0.4385 0.4663 0.3086 0.2250 1.7068 1.3998 0.9898 0.1899 2.0815 1.2635 2.1804 0.4191 1.0102 1.3238 0.1976 0.7852 0.4186 0.3469 1.3311 1.0596 0.7271 0.7076 1.0881 1.1294 1.6867 1.8189 1.3383 1.6896 0.7345 1.1364 0.9929 0.7631 0.6015 0.4840 0.8884 1.6682 0.6039 1.3203 1.5716 1.3942 1.6230 0.5961 1.7371 0.4631 1.3658 0.5714 1.7109 1.2160 1.3332 2.1746 1.3102 0.5677 0.8037 1.0582 1.8234 0.9988 0.5064 0.9515 1.1822 1.3200 1.0012 0.7359 0.2539 0.3748 pentadecanoate (15:0) 0.7943 1.0745 1.6044 0.9366 0.5643 1.8238 0.6645 0.8363 1.3688 2.0907 0.6389 1.6679 0.5842 1.0641 0.9834 1.0166 0.8248 1.1060 1.2169 0.8843 0.7565 1.2275 1.6777 1.3247 1.0770 1.0504 0.7944 1.2128 1.1564 0.8261 0.6886 0.6439 1.2731 0.9725 0.8280 0.9169 1.3147 1.0602 1.0004 0.7881 0.8048 1.2919 0.7668 1.2257 1.5690 1.7916 0.9176 0.7080 1.3553 1.3656 0.7973 0.9996 1.2323 1.0775 0.6246 0.9478 0.9136 1.0747 0.7712 0.7655 0.5906 0.8542 0.9730 1.2048 0.9367 1.1112 0.9225 1.1883 1.2204 1.0792 perfluorooctanesulfonate (PFOS) 1.3300 1.4088 0.9215 0.9555 0.5589 0.6502 0.9602 1.0398 2.2319 2.0513 1.4215 1.8819 2.1819 2.1817 0.8116 0.9596 0.9269 1.0981 0.7412 0.6853 0.6424 0.9131 3.7995 3.6580 0.6662 0.7780 0.8707 0.9247 0.6840 0.4529 3.0766 3.2395 2.6923 3.2313 2.5051 2.6176 1.3103 1.0624 0.7449 0.7602 1.2013 2.0761 0.5340 0.6701 2.7311 1.3720 0.6915 0.6330 1.4903 1.8409 1.1792 1.1734 1.1364 0.8415 0.2025 0.3487 1.5401 1.4540 0.9149 1.0126 0.8394 1.0706 0.9034 0.9874 3.8015 3.2716 0.7347 0.7646 0.9452 0.7937 perfluorooctanoate (PFOA) 1.4208 1.3825 0.5115 0.2831 0.9144 0.9995 0.5669 0.5410 1.7556 1.8112 1.3853 1.4957 0.6253 0.7100 1.5456 1.4734 1.4279 1.4145 1.1312 1.4394 0.8740 0.7696 1.1222 1.0061 0.2831 0.3672 0.4972 0.5306 0.8751 0.9256 0.9852 0.8698 1.0000 1.1810 1.5137 1.7416 2.1489 2.0075 1.0525 1.0092 0.7950 0.9553 0.5811 0.6302 0.9330 0.8897 1.0601 0.9908 0.7922 0.7828 1.2073 1.3323 0.7467 0.6923 0.4268 0.5123 0.9329 0.8416 1.2825 1.3875 0.8192 0.8383 1.4157 1.5795 2.8220 2.5660 1.4130 1.6418 1.9538 2.0219 phenol sulfate 0.4958 1.0955 1.0111 4.0537 0.8218 0.8003 0.5807 0.6579 1.2983 0.9308 1.0643 0.4712 1.2842 0.7233 0.9810 1.4980 0.6893 0.8732 1.4627 1.2693 0.8121 1.2166 0.9171 0.8511 1.2357 0.6021 1.0763 1.2456 0.8228 1.0340 0.7457 1.6273 1.4299 0.9889 1.1218 1.9670 0.5489 0.6235 2.2958 1.3357 1.0253 0.8238 2.6536 1.0049 2.2832 1.5656 0.8707 0.8194 1.3423 0.9337 1.0327 0.8262 1.0397 1.0199 0.9977 0.9568 0.7246 1.0784 1.1484 0.8655 1.0023 0.7765 1.8101 0.9964 0.8696 0.7792 1.7305 0.8603 0.8733 2.1561 phenylacetate 1.4828 1.9074 0.9937 1.6509 0.4847 0.3909 0.1767 0.3631 0.2262 0.1767 1.5434 0.8980 0.8359 0.3076 1.7413 1.0034 1.5370 0.1767 1.0379 1.3219 0.1767 0.9372 0.3467 0.3292 3.1267 3.1657 0.9966 1.2110 0.9021 0.7044 1.9791 4.2813 1.0200 2.7625 0.6282 0.6996 0.7653 0.7596 0.7702 1.6953 1.7946 2.1101 1.4366 1.2261 1.2182 1.3012 0.6407 0.8796 1.8552 0.1789 0.7604 0.3353 3.9431 1.4205 0.9890 1.8561 1.0110 0.3485 0.6032 0.7113 2.3443 1.4411 0.3532 1.8631 1.0347 1.4911 0.6518 0.2725 0.1767 0.2223 phenylacetylcarnitine 0.9337 0.5836 0.7903 1.3145 0.1973 0.3487 0.1973 0.1973 0.1973 0.1973 1.0225 1.4070 0.3248 0.1973 2.4778 0.8549 4.0148 0.1973 0.1973 0.5812 0.1973 0.4175 0.1973 0.1973 4.1555 3.2301 0.9775 1.2453 0.2793 0.1973 1.4580 2.9132 1.7277 3.0732 0.3102 0.5924 1.0412 0.6581 0.6177 1.2489 1.2181 2.3675 1.5060 1.2904 1.8330 2.0648 0.8589 1.1276 2.1696 0.1973 0.7193 0.2608 2.6144 0.6847 0.9851 1.4839 1.0485 0.2932 0.5590 0.3571 2.4123 1.0535 0.3961 1.1358 0.7122 1.0149 0.5905 0.3876 0.2680 0.4082 phenylacetylglutamine 1.2731 1.6742 0.8736 1.3032 0.7388 0.4375 0.2314 0.2950 0.3241 0.1612 1.2472 0.9832 0.8796 0.3045 1.8375 1.1021 1.4442 0.3031 1.1723 1.4530 0.1419 0.7362 0.5314 0.4466 1.2014 1.0168 1.1545 1.2140 0.7819 3.0516 1.2852 1.6863 1.7592 2.5236 0.5413 0.8562 1.2937 1.0432 0.6932 1.1351 1.4045 1.9183 0.8804 1.0397 1.2656 1.3622 0.7199 1.0744 1.7238 0.3206 0.7774 0.4340 1.9540 1.3144 1.8031 1.7912 0.8701 0.3412 0.8110 0.6143 1.3246 0.7889 0.4067 1.2317 0.9280 1.4160 0.9603 0.6122 0.3177 0.5390 phenylalanine 1.2283 0.9607 0.8276 0.9530 1.0211 0.9514 1.1258 0.8889 0.7936 0.8062 1.1241 0.9944 1.4458 1.2642 1.0760 1.0234 1.0578 0.9982 0.9117 1.1660 0.9242 0.8853 0.9822 0.9851 1.1781 1.0572 1.1574 1.0018 0.7477 0.9574 0.9614 0.9323 1.0732 1.1006 1.0868 1.0890 1.0368 0.9141 1.0380 1.1096 1.0141 1.0419 0.9920 1.0132 1.0725 0.9447 1.0717 1.0125 0.8298 0.9953 1.0357 1.1038 1.0935 0.9374 1.0614 1.1171 0.9906 0.9674 0.9906 0.9879 1.0510 0.9077 0.9020 0.9426 0.9470 0.8666 0.9925 0.9251 1.0047 1.0741 phenyllactate (PLA) 0.8175 0.7585 0.6620 0.8369 1.1681 1.1699 0.7289 0.6357 0.4480 0.5474 0.8895 0.9684 1.5971 1.0050 1.0344 1.0698 1.0586 0.9761 1.0767 1.5902 0.9367 0.9950 1.0083 1.2605 0.8548 0.7369 1.4746 1.3517 0.7471 1.0938 1.0889 0.9649 0.9554 1.1087 1.1087 1.4111 1.2848 1.2122 1.3304 1.3021 0.9312 0.7759 1.0491 1.0142 0.9045 0.7429 0.9787 0.9712 0.7982 0.7544 1.0495 1.0823 1.6648 1.3654 0.8667 1.2068 0.6711 0.7504 0.8925 0.9894 1.0106 0.9720 0.8678 1.0992 1.4509 1.1994 0.9554 0.9748 1.2094 1.1681 phenylpyruvate 1.0066 0.6479 1.5876 1.1068 1.5342 1.4037 1.0211 0.7017 0.4472 0.3722 1.0310 1.0000 2.2560 1.2083 1.3079 0.8642 1.5235 1.1322 0.7158 0.8844 1.1202 1.0438 0.8954 0.8732 0.7453 0.5776 1.0130 0.8148 0.7588 1.0819 0.9746 0.5902 0.7451 0.9428 0.8636 1.0302 0.8706 1.2219 1.3220 1.2098 0.9512 1.2726 1.3896 1.1852 1.0810 0.9920 1.3613 1.5072 0.8934 1.0672 1.1297 1.0426 1.0080 0.7285 0.3722 0.7841 0.8312 0.9281 0.8864 0.8132 1.1126 1.0449 0.8711 0.9222 1.2126 0.9373 0.8983 0.8950 0.8461 1.1049 phosphate 1.1754 0.8744 0.6730 0.9374 1.0291 0.9861 1.4207 1.2679 1.1464 1.0243 1.1756 1.0578 0.7721 0.8576 1.3937 1.1824 1.3540 0.9269 0.9086 0.9855 1.4939 1.0554 0.9788 0.9236 0.9522 0.9710 0.8305 0.6728 0.8627 1.1260 0.8093 1.0139 0.9241 1.0804 1.1395 1.0230 1.0210 1.1796 0.9907 1.1190 1.2736 1.1271 1.1254 1.1117 0.9522 0.9838 0.9314 1.0461 0.9548 1.1361 0.9931 0.8971 1.0218 0.8883 0.9812 1.0538 0.9940 1.1070 0.9285 0.9997 1.1206 1.0884 1.0003 0.9298 1.0076 0.8693 0.9410 1.1412 0.9379 0.9433 phosphocholine 0.7937 0.5636 0.4507 0.7272 1.1295 0.7078 1.1155 1.2621 1.7869 1.2423 1.3633 0.9484 0.9733 0.7965 0.9235 1.0267 1.0427 1.0938 0.9474 0.8923 1.2632 1.1846 1.2342 0.8970 1.1368 0.8031 1.7575 0.7297 0.7301 0.6669 1.7253 2.3639 1.2196 0.7214 1.4936 0.9080 1.3388 1.2048 0.7341 0.8335 2.6808 1.4391 1.5922 1.1648 1.0983 0.8674 1.3142 1.0995 0.9514 1.0435 1.3181 1.0338 0.9662 0.8152 0.8449 0.8186 1.1551 0.9496 0.8195 0.7987 1.2655 1.3403 0.9125 1.3053 0.9537 0.9177 0.8444 0.8934 1.1701 0.7621 phosphoethanolamine (PE) 1.0855 0.7492 0.3913 0.7504 1.1239 0.6399 1.2435 1.3467 1.7669 0.7542 1.1562 0.9614 1.1643 0.6098 1.0307 0.9390 1.1515 1.1320 0.8773 0.8549 1.1955 0.9125 1.8173 0.9884 1.1732 0.6537 1.3732 0.8804 0.8543 0.5760 2.3000 2.0563 0.9717 0.7290 1.0567 1.0116 1.4775 1.3318 0.6210 0.7522 2.1022 1.7183 1.6148 0.8626 0.8730 1.1159 0.9444 0.9471 0.9321 1.2177 0.8821 0.6918 1.1494 1.0961 0.7099 1.0529 1.2060 1.3874 0.7134 0.8397 1.2300 1.1753 1.1839 1.4633 1.0750 0.9413 0.7566 0.9160 0.8924 0.7842 picolinate 1.8858 1.2287 0.7666 1.0064 1.0339 0.7819 1.7160 0.7817 1.6505 0.7405 0.5871 0.5773 2.0231 1.1511 1.5870 1.0096 0.9936 0.4217 1.5108 1.5003 0.4759 0.7679 0.8901 0.8825 0.6794 1.1942 1.9065 1.0520 0.7742 0.4441 1.6228 0.9522 1.3613 0.9101 0.4312 1.1598 0.7796 0.4217 0.4217 0.7425 1.0385 0.7397 1.3809 1.1340 0.8528 0.4217 1.9529 1.1280 2.0248 1.0294 1.0079 0.8351 1.5053 1.0000 0.6661 1.3722 0.9106 1.0573 0.6038 0.7455 1.2192 1.0053 1.0394 0.8572 0.9508 0.6316 0.7323 1.0648 0.9635 0.6928 pipecolate 1.0003 3.0352 0.6788 0.7792 0.6089 1.2377 0.4630 0.2955 3.7576 2.7463 1.0859 0.6267 1.1076 2.0384 0.6583 2.4644 0.6511 1.5391 0.5368 1.1703 0.9997 1.2876 0.6502 1.5653 0.3317 1.3160 0.9913 1.4703 0.3594 0.7117 0.7303 1.0707 2.1741 0.9046 0.6328 1.9109 0.2644 2.2309 1.5596 1.2547 0.4148 1.0834 1.0843 1.3095 0.5548 0.9885 2.0723 1.8895 0.6394 1.1081 0.4474 1.5882 0.4008 0.4227 0.7591 0.9178 0.9179 0.6221 0.8156 1.0441 0.6336 1.0115 1.2705 1.1576 0.6491 1.1503 0.6665 1.2112 0.6019 1.2052 piperine 0.5944 0.5000 0.5859 0.0855 0.0103 0.4238 1.9967 0.8696 0.9780 1.4828 0.4876 0.5705 2.1663 3.1243 1.0220 0.8454 5.1999 2.3903 1.8904 1.6514 2.9115 3.0263 1.4135 1.3125 0.5104 2.9979 2.3474 0.8098 0.3632 1.5122 1.1438 0.8001 0.2318 0.4764 1.0330 0.4326 0.2237 1.3738 2.3779 2.9967 0.4001 0.8103 0.1101 1.2460 0.9185 0.9014 1.9807 1.2415 1.2542 0.6796 2.4924 1.4381 0.3378 0.3102 3.7207 0.9655 2.5825 2.0800 1.7665 1.0426 0.2908 2.0591 0.2701 0.4559 0.2675 0.8148 1.0345 0.7113 0.5329 1.8280 pregnanediol-3-glucuronide 0.6554 0.9872 0.4340 0.3126 3.2991 0.4949 0.2861 0.3577 0.2639 0.2639 2.6914 6.8645 0.5908 1.0000 1.6453 1.7496 0.4231 0.5130 0.8905 3.7640 1.9171 9.4463 0.7048 0.7647 1.5930 9.8935 0.7994 0.5726 1.1099 6.4359 3.4191 4.5290 1.1344 0.5348 1.2803 1.3618 0.8228 0.6899 1.0595 0.8985 1.7411 5.0866 2.7589 7.9587 1.2533 1.0600 0.7854 0.9607 0.8391 0.8462 2.1666 0.5225 0.7050 0.8494 3.4961 1.3448 0.8125 0.9384 0.8839 6.7304 0.6648 2.4631 4.3585 1.1930 1.0758 1.1319 1.0393 0.6076 0.6979 0.6731 pregnen-diol disulfate* 0.7188 1.0126 0.9237 0.9432 0.8337 0.6238 1.2455 1.3054 0.8852 0.9874 3.4950 6.7802 1.4986 1.5626 2.3174 2.4257 0.5276 0.7832 0.8792 1.0543 0.9241 1.1012 0.8290 0.8504 0.9869 0.9739 1.4595 1.5495 0.9701 1.1951 1.5409 1.4217 0.6598 0.6851 2.1644 2.0659 1.0739 0.9315 1.5915 1.6611 0.6161 0.8343 1.6690 1.8766 0.2909 0.4224 0.9974 1.0026 1.5822 1.3189 0.8758 0.9042 0.5111 0.5455 0.8764 0.9373 0.5891 0.7147 1.0435 1.1697 0.8306 0.9758 1.9809 2.3120 1.3842 1.1545 2.6844 4.4692 1.3031 0.9572 pregnenediol sulfate (C21H34O5S)* 0.5732 0.8224 0.8842 0.8265 0.4660 0.5720 0.6298 0.7422 0.6113 1.0059 2.9402 3.9833 0.7718 1.0811 2.9184 3.1854 0.8327 1.0306 1.0649 1.1268 0.9941 1.8966 1.1963 1.3061 0.9166 0.8771 1.5912 1.2455 0.4905 0.6106 1.4171 1.7161 0.5023 0.4745 1.9225 2.0318 0.8013 0.7635 1.8799 1.7502 1.3960 1.7554 2.0107 2.5139 0.5313 0.5993 0.8839 0.9859 1.4256 1.0138 0.6684 0.8043 0.9862 0.8143 0.7755 0.9043 0.7955 0.9720 1.3261 1.6280 0.9263 1.1902 1.6737 1.8122 0.7677 0.7907 1.7634 2.2065 1.0369 1.1092 pregnenetriol disulfate* 0.5681 0.8446 0.8969 0.9090 0.5619 0.4373 1.3997 1.4878 1.0430 1.2997 3.4429 6.4348 1.0598 1.2195 1.7616 1.9148 0.5602 0.8047 0.9639 0.8332 0.5856 0.6757 0.5680 0.5875 1.0495 0.6224 0.9281 1.0361 1.2279 1.2707 1.3481 1.1588 0.6240 0.6057 1.8730 1.9061 0.9972 0.8772 2.3683 2.2026 0.7588 1.0004 1.7169 1.8865 0.3900 0.6475 0.7674 0.9367 1.1898 0.8018 0.7657 1.0283 0.6088 0.5879 1.0037 0.9996 0.5610 0.7176 1.1315 0.9864 1.0255 0.9394 2.4950 3.1640 1.5977 1.4403 2.4411 4.1476 1.1918 0.8642 pregnenetriol sulfate* 0.6627 0.8800 1.0159 0.9538 0.4542 0.6263 1.0867 1.3109 0.8098 1.3988 4.1706 5.1517 0.7095 0.9810 2.6833 3.2265 0.8352 1.1807 1.1360 0.8899 0.8749 1.1436 0.8547 1.2081 0.9469 0.7161 1.2804 1.0557 0.8329 0.9841 1.5038 1.6792 0.5729 0.5123 2.1621 2.4548 0.7545 0.6828 1.9609 1.8203 1.3945 1.4049 1.8125 1.7422 0.4745 0.6470 0.6436 0.8015 0.8209 0.5748 0.6462 0.9002 0.9573 0.7553 1.0011 1.0153 0.6993 0.9086 1.2848 1.1887 1.1759 1.1864 2.1500 2.3507 1.0236 0.9989 1.3769 1.7622 0.8005 0.7874 pregnenolone sulfate 0.3801 0.5732 1.1325 0.7037 0.3194 0.1845 0.4971 0.4275 1.1712 1.3020 3.3739 3.5123 1.3562 1.0403 3.0444 2.8570 0.4452 0.4614 0.9733 1.2174 1.0267 2.1439 0.6029 0.6594 1.1932 0.8440 1.3674 0.8411 0.3520 0.5890 1.0342 1.5346 0.3669 0.4047 2.1412 1.7941 0.7963 0.7380 1.5262 1.3703 1.3963 1.1783 1.8076 2.2827 0.4316 0.3854 0.9038 0.9089 1.1990 1.4345 0.4635 0.5847 1.4799 0.7252 0.8433 0.9901 0.6997 0.7634 1.0353 1.4300 1.0094 1.7791 0.8966 0.9906 2.8153 2.0254 1.2462 1.1722 0.9617 0.9618 pristanate 1.9099 1.1333 1.7286 0.5774 0.8233 1.5765 0.1690 1.0532 2.8573 1.7167 0.1690 0.8459 0.5982 1.3594 1.4089 0.7333 0.8014 0.7894 1.5498 0.8977 0.9211 2.1803 2.3892 1.3685 1.3614 0.9468 0.1690 0.5235 0.6817 0.8256 1.0708 0.1690 0.3890 0.1690 0.6441 0.1690 1.5316 0.8834 1.3222 0.9300 1.0018 0.6145 1.1651 1.1936 2.2214 1.7103 0.6555 0.2741 1.9057 1.6367 1.0660 0.1690 0.4239 0.3781 1.1295 0.6592 0.4113 0.2099 0.5227 0.1690 1.1327 0.5443 0.4504 0.7780 1.7404 0.9225 1.6910 1.9626 1.3532 1.0000 proline 1.4229 0.8816 1.0021 1.1844 1.1432 1.0047 1.1891 0.9795 0.8770 0.8285 0.8294 0.8122 1.0569 0.8125 0.9689 0.9723 1.0498 1.1941 1.3489 1.1563 1.5364 0.9218 0.9019 0.9762 1.3718 0.9904 1.2309 0.9979 1.0296 0.9000 0.9331 0.8377 1.0141 0.8308 1.3193 1.4013 1.0776 0.8992 1.0603 0.9590 1.6409 1.2325 1.0658 0.9787 0.9585 1.0265 0.8517 0.8582 0.7660 0.8595 1.4054 1.0325 1.2756 1.3426 1.6242 1.2434 0.8806 0.8717 0.9686 0.8105 0.9158 0.9470 0.9160 1.0213 1.1309 1.0981 1.0876 1.0565 0.9509 0.8639 prolylhydroxyproline 0.8644 0.9732 0.3074 0.9620 0.5105 1.0111 0.6497 0.6761 0.2923 0.5664 2.0290 2.4051 0.3603 0.4386 1.6895 1.5183 1.0948 1.1916 1.2131 1.4898 1.0602 1.3510 1.5983 1.7715 1.1246 0.8669 1.0861 0.7705 0.9510 0.8846 0.8273 1.0063 0.8962 0.9937 1.4236 1.7701 0.7708 0.8285 1.0023 1.3622 0.1987 1.2025 0.9977 0.9915 0.9876 0.9440 0.9279 1.1497 1.1125 0.9283 0.5992 0.8390 1.5099 1.2883 1.9270 2.2408 0.6621 0.5875 0.8455 0.8952 1.4423 1.7075 1.7510 2.0946 1.5577 1.4682 0.9198 1.2901 0.9671 1.0409 propionylcarnitine (C3) 1.4097 0.6729 0.7840 0.9868 0.9434 0.9460 1.0258 0.6794 0.4526 0.3034 0.9294 0.9437 0.7782 0.5956 1.1569 1.2861 1.5989 0.8884 1.1593 1.3566 0.7769 0.6410 1.3219 1.2045 1.5469 1.0878 1.4354 1.4811 0.6695 0.5986 1.2751 1.3736 1.7554 1.5413 0.6509 1.0132 0.8382 0.6277 1.0714 1.1353 1.6286 1.9049 1.0793 0.8374 1.5039 1.4998 0.8553 0.9459 0.7941 0.6560 1.4242 1.1932 1.1553 0.7650 0.8682 0.8848 1.1214 0.7624 0.9763 0.7606 1.1981 0.8391 1.0237 0.9471 1.1116 1.1805 0.8177 0.6827 1.0285 1.1908 propionylglycine (C3) 0.6433 0.6934 0.8526 0.4978 3.7989 1.7147 0.3735 0.4858 0.3603 0.1500 0.9772 1.0364 0.9461 1.3187 0.5731 2.2720 2.9292 1.3262 1.5048 3.1911 1.3193 0.5752 0.2977 0.1500 0.5448 1.0396 0.5106 1.0000 1.5566 1.0484 1.0711 0.6630 1.9800 1.9263 0.7227 1.3841 0.6373 0.4547 1.2545 1.0543 4.2812 2.3006 0.8456 1.5176 2.7334 2.8709 1.2305 1.0751 0.5391 0.9300 0.9890 0.5357 1.0743 0.8907 0.8130 0.4068 1.0110 0.7731 0.7059 0.9844 2.0478 0.3838 0.8092 0.7853 1.0989 1.1344 1.9200 1.1081 0.7629 1.2295 propyl 4-hydroxybenzoate sulfate 0.6073 0.8530 0.0899 0.0899 0.0899 0.0899 2.8096 0.0899 0.0899 0.0899 1.3314 0.0899 0.0899 0.0899 0.0899 0.0899 0.9961 1.0039 0.0899 0.0899 10.2126 9.4048 0.0899 0.0899 0.0899 0.0899 0.3699 0.0899 4.4391 0.3939 3.5914 0.5485 3.0582 5.2801 0.1820 0.2172 0.0899 0.1295 0.4707 0.5357 0.0899 0.3393 0.0899 0.2003 0.0899 0.0899 0.0899 0.0899 0.3757 0.0899 0.7625 0.0899 9.6665 9.1399 4.7482 5.9559 0.0899 0.9456 3.1352 1.7614 1.0544 0.0899 23.0758 5.6994 84.7866 0.0899 0.1912 0.0899 0.0899 0.2907 pseudouridine 0.9954 1.1786 0.9187 0.9314 0.9872 1.0807 0.7255 0.7409 0.7848 1.0229 1.0141 1.0643 1.0625 1.0718 0.9457 0.8654 0.9765 1.0046 1.2510 1.2677 0.9832 1.1042 1.5052 1.3500 0.7792 0.7475 1.0687 1.1094 0.8066 1.5242 0.8996 0.9026 0.8589 0.9242 1.0853 1.1428 1.0523 0.9674 0.9469 1.0684 0.8635 1.0002 1.0561 1.0966 0.9998 1.0042 0.8847 1.0671 0.9905 1.0343 0.7858 0.8418 1.2094 1.2360 1.0068 1.1437 0.8010 0.8196 0.7947 0.7637 0.8048 0.8040 0.9918 1.0897 0.9883 1.0085 0.9900 1.0554 1.1494 1.0835 pyridoxate 0.7001 1.1195 0.5530 0.5373 1.5789 0.9153 0.6880 0.5710 1.5024 0.9010 1.4342 0.9554 0.8382 0.9481 1.2499 0.7030 1.0043 1.0019 1.4116 0.9981 2.2546 1.8759 2.1691 1.1648 0.5215 0.5768 1.6575 1.0553 1.8347 5.9042 0.6759 0.7493 1.2293 0.9857 1.0610 0.9111 1.3843 0.9416 1.2287 0.9665 0.7802 0.6834 1.2766 1.0112 0.9658 1.1283 2.3687 1.7639 1.4378 4.4849 0.6204 0.7174 1.6867 0.9888 1.1736 2.0262 1.6845 1.2711 0.4480 0.5975 0.6945 0.5841 0.7378 0.6513 0.6487 0.8709 3.0635 7.7820 1.2112 0.8326 pyroglutamine* 0.5891 0.6930 1.0765 1.2477 1.7879 1.6814 0.3664 0.4531 0.5851 0.9413 1.2820 1.2852 0.8603 0.8888 3.1020 3.0849 0.3026 0.4411 3.9006 3.9586 0.7758 0.8373 2.2823 2.4458 0.9968 0.8909 1.1393 0.6766 1.1702 1.0032 0.4334 0.4590 2.3801 2.3505 0.8419 1.0947 1.3657 0.9954 1.6285 1.2093 0.7411 0.6261 1.2933 1.1051 0.7032 0.6637 1.4933 1.0046 0.6701 0.6283 0.8647 0.8496 1.5977 0.9484 1.2788 1.8182 0.6747 0.5437 1.7719 1.8877 0.8109 0.7213 0.6657 0.8732 1.7499 1.5598 0.8479 1.0353 1.8765 1.7529 pyrraline 3.6059 0.7534 0.3379 0.8422 1.9242 1.2328 0.3379 0.3379 0.3379 0.3379 0.8492 0.3379 1.2489 0.3379 0.3379 0.3379 0.5512 0.7168 1.6827 0.8442 2.2458 1.0000 1.8340 0.6653 0.7475 0.3379 1.2655 1.0330 0.9980 2.4401 0.7663 1.2304 1.7974 0.9887 2.6073 0.9207 0.8440 0.9055 2.1303 1.0831 1.7383 0.9963 1.0535 0.6341 1.4895 0.8760 2.3161 0.6547 3.1150 2.0425 2.6085 1.3708 0.9925 2.8391 1.0797 1.0037 0.5967 0.5149 0.5354 0.8981 1.6510 0.7521 0.6130 0.6049 1.4252 0.9249 1.2222 0.9553 1.9856 0.7038 pyruvate 1.1797 1.7374 1.0688 0.8427 1.2367 0.8827 0.9663 1.7331 1.6209 1.4586 0.7190 1.0199 1.8261 1.0248 0.6716 0.6791 0.7400 0.6167 1.2667 0.6089 0.9859 0.5221 1.3405 1.0192 0.9094 0.8530 0.9901 1.1637 1.3106 1.2346 0.8805 0.6441 1.0099 0.1481 0.8927 1.7049 3.1920 0.9424 1.3658 1.2996 0.6724 0.6663 1.1112 1.1000 0.3198 0.7665 1.3697 1.7016 0.8156 0.7943 0.8662 1.6300 0.9249 1.1049 0.9845 0.4897 1.2502 1.1766 0.5710 0.4296 1.2716 1.0155 0.8027 1.3277 1.7256 1.4779 0.9665 0.6864 0.8612 1.4107 quinate 1.7024 0.8716 0.2056 0.2958 7.9345 0.9270 0.1165 0.0952 0.6343 0.1344 1.1711 9.4293 25.7935 0.9137 18.6235 1.0006 4.0745 0.7439 1.8339 0.2049 2.5355 2.0491 38.3497 3.1417 6.4857 2.4290 0.5450 0.2192 0.9994 0.2223 5.5244 0.3489 2.3217 0.2206 18.1997 0.8435 9.2838 0.8227 0.2270 0.1391 26.5684 1.5181 32.3107 17.1762 10.5622 0.8260 0.3841 0.0845 15.4114 2.7223 11.1917 14.7482 0.5086 0.0845 1.1151 0.3209 1.0730 0.4599 0.8343 0.2651 0.5760 0.6317 0.2777 0.0845 0.0845 0.0845 36.5391 2.2207 38.5675 0.9270 quinolinate 1.3761 1.2442 1.1505 1.4046 1.5926 1.0439 0.7121 0.2683 0.6859 0.4163 1.1266 1.1405 0.8473 0.8155 1.3050 0.6760 1.5573 1.5064 1.7328 1.8837 1.0762 0.9378 2.1486 1.3821 0.8385 0.9065 1.5903 0.7396 0.7072 0.5445 0.7085 0.6395 1.4886 0.7422 0.8293 0.9561 0.7928 0.2683 0.4884 0.2683 1.9346 1.2740 1.6247 1.3771 1.0766 1.0029 0.5915 0.9401 0.7293 0.2683 0.9262 0.5375 2.3789 1.1764 2.1716 2.4225 0.6306 0.5592 0.2683 1.1298 0.4111 0.5193 0.9971 1.0964 1.8880 1.1509 0.8820 2.5251 0.8562 0.9940 retinol (Vitamin A) 1.3470 1.0053 0.8474 0.9085 1.0915 1.0000 1.2360 1.0345 0.6584 0.6819 1.1352 1.0000 1.4639 1.3453 1.2327 1.1530 1.4712 1.5000 0.8273 0.9718 0.7794 0.9187 0.9422 0.8925 0.8057 0.7353 0.9598 0.6450 0.9587 1.0615 1.0766 0.9882 1.0855 1.1214 0.8035 1.1482 1.2126 1.0000 0.7780 0.8485 1.1875 1.0931 1.1162 1.2754 1.2943 1.0751 1.2176 1.2628 1.5993 1.5223 0.6235 0.6942 0.6782 0.5467 0.8087 0.7251 1.2322 0.9746 0.8062 0.9331 0.6099 0.5390 0.7774 0.8014 1.4128 1.2998 1.2317 1.0968 1.0000 0.9043 ribitol 0.9654 0.8622 0.8297 0.8153 1.5673 0.9983 1.1628 0.9098 0.9995 1.1474 1.1828 1.0316 1.5983 1.2796 0.8739 0.9968 0.9052 0.9641 1.1387 1.1834 0.9481 0.9851 1.0289 1.0719 0.9903 1.0796 0.9088 0.6684 1.2006 1.0879 1.0530 0.9012 1.0005 0.9653 1.1276 1.0234 1.1040 0.8985 0.9774 0.9270 1.1268 1.1027 1.3903 1.4249 1.1595 1.0059 0.9671 0.9956 0.7773 0.7652 0.9826 1.1493 0.9210 1.0622 1.0815 1.1414 1.0444 0.9897 1.0044 0.9886 0.8572 0.8291 0.9687 1.0838 1.4365 1.0595 0.8768 1.3791 0.7542 0.7988 ribonate 1.0284 0.9746 1.1156 0.9867 1.3384 1.0222 0.8885 0.8039 0.5918 0.5853 1.2523 1.0239 1.3053 0.9936 1.0931 1.0606 0.7918 0.7315 1.2163 1.2881 1.0003 1.4802 1.5197 1.6604 1.0680 0.9256 0.9558 0.5773 0.9130 0.9183 0.7222 0.8337 1.1615 0.9997 1.0215 0.9361 0.8577 1.4379 0.9704 1.1609 1.0620 1.1114 1.0437 0.9446 0.9207 1.1236 1.9486 0.8583 0.7558 0.8423 0.9377 0.8957 0.9808 1.3703 0.9466 0.9454 1.1364 1.0192 0.2293 0.8324 1.0911 1.1940 0.7951 0.8681 1.1921 1.1767 0.9202 1.0865 1.2198 1.5186 ribulonate/xylulonate/lyxonate* 0.8527 0.9098 0.9769 1.1259 0.9959 1.0917 1.0317 1.0773 0.8506 1.0929 0.8557 0.9341 1.5117 0.9127 0.9485 1.2576 1.0629 1.1416 0.7858 1.2682 1.3379 1.3614 1.1308 1.0714 0.8145 0.8921 0.9631 0.6821 0.7970 1.1762 1.0524 0.8452 0.8602 0.8280 1.0041 1.2002 1.1154 1.0577 1.5961 0.9546 1.0800 0.9932 0.8757 0.8755 0.8978 0.9761 1.4111 1.0423 0.8552 1.0851 1.2546 1.0055 1.0041 1.0549 0.9226 1.1202 1.0325 0.9573 0.8133 1.0962 0.8585 0.9959 0.9195 0.9552 0.9510 0.8406 1.1270 1.3202 0.9534 1.0503 S-1-pyrroline-5-carboxylate 0.9588 0.6640 0.5368 1.1041 1.1096 0.9233 1.3606 1.0735 1.0100 1.2038 1.6864 0.8390 0.5860 0.5309 0.9241 1.1785 0.8805 0.8730 1.9121 2.3625 1.3406 1.1274 0.9234 1.1358 1.1533 0.8451 1.0311 0.6238 0.8696 1.0215 0.6404 0.9900 1.8335 1.1771 0.7723 0.9000 0.9711 1.2194 0.6944 1.0173 1.2908 1.0950 0.8821 0.9009 1.1379 0.5206 0.8473 0.8148 0.3652 0.8546 1.2925 0.9540 1.0156 1.0927 1.5369 1.0450 1.0284 0.7955 1.4178 1.4240 1.0319 0.9493 0.7769 0.9896 1.3594 1.3263 0.9442 0.7570 0.8101 1.0104 saccharin 42.8727 0.0984 0.0984 0.5056 0.3298 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 1.4944 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.0984 0.3366 0.1651 0.0984 0.0984 0.0984 0.0984 0.4425 0.0984 3.5897 1.3240 0.7290 0.0984 1.0000 0.0984 0.0984 8.0663 0.0984 0.0984 0.3161 0.0984 1.4612 0.0984 0.0984 0.0984 0.0984 0.0984 1.5727 0.3764 1.0814 0.0984 21.8680 39.7947 0.0984 0.1484 salicylate 1.4002 1.0278 0.3583 3.2586 1.0181 0.7571 0.8341 0.6117 0.9189 1.8826 0.5351 0.3690 2.4895 0.4676 1.0482 0.6851 1.0444 0.8586 1.1165 0.9423 1.4521 1.0873 0.6106 0.5861 0.4862 1.5194 5.2358 6.7939 1.3850 1.3040 1.4231 1.0857 0.9819 0.8244 0.5742 0.7905 4.8118 0.4873 1.6707 0.6988 0.3060 0.3481 1.1467 2.6771 0.6012 0.6269 1.3454 0.9237 0.4409 1.2268 0.8256 0.9099 1.6747 3.5820 1.7416 1.5418 15.0769 11.4070 0.5431 0.5017 0.8902 0.6310 11.5594 6.1467 8.6501 1.0068 0.6975 0.5061 0.9932 1.3374 S-allylcysteine 0.5916 1.1283 0.3447 2.7950 0.0220 2.3318 0.9060 2.2358 0.5356 6.1788 0.2023 1.4418 0.7118 3.1836 0.1162 3.6550 0.1742 3.5325 0.5834 4.0685 2.2328 2.0264 0.8106 2.5579 0.4380 0.9690 0.0715 1.0000 0.0802 2.6568 0.0926 1.6272 0.2090 3.2853 0.6890 3.9074 0.1990 4.6165 0.1775 4.8230 0.0596 2.3070 0.0220 2.0243 0.1623 2.5686 0.3417 3.4301 0.2657 3.3458 0.4978 2.4206 0.1980 1.0000 0.2122 2.2673 0.0435 2.5653 0.6342 3.3555 0.5779 2.8631 1.8056 2.0516 0.0220 3.9722 0.0378 0.0286 0.2803 2.4595 sarcosine 1.8417 1.1566 1.6179 1.4085 0.7121 0.7365 1.5902 0.8036 0.8553 0.9927 0.9678 0.9524 1.0888 1.0042 1.2832 1.3213 1.1034 1.1471 0.7586 0.7473 0.9959 0.9829 1.1632 1.3280 1.2898 0.8132 1.0041 2.6548 0.9799 1.0188 0.9930 0.9070 0.7896 1.5336 0.8901 0.9661 0.8530 0.8440 0.9313 0.8957 0.7999 0.7418 0.8187 0.7972 0.7742 0.9781 1.0189 1.3129 1.0537 1.1270 1.0601 1.0713 1.0941 1.1021 1.0444 1.2581 0.9226 0.7890 0.8892 0.8791 0.9811 1.0650 1.0367 1.1259 0.8690 0.7192 1.2445 1.1156 1.3075 1.2633 sebacate (C10-DC) 1.1592 1.4994 3.1982 2.3487 0.6024 3.8160 0.3937 1.5187 1.3359 1.2539 0.6899 1.0890 1.2904 0.6283 2.3653 0.3937 0.3937 0.7519 3.0448 0.9086 0.6938 0.8844 1.4191 0.9129 0.5391 0.6335 0.9527 2.0810 1.5830 0.4025 0.6509 0.6070 1.0000 0.7604 1.2642 0.6341 1.1271 1.3210 1.5257 0.9656 2.3727 0.8698 1.0766 1.3744 0.8804 2.0754 0.5076 0.4888 3.3744 0.7333 0.7681 0.4276 1.0309 1.1501 1.3710 0.7976 0.3937 0.5045 0.6672 0.4879 0.7600 0.8804 1.2206 2.3860 0.8756 1.3161 1.6138 4.8867 2.3971 0.9691 serine 1.0001 0.8590 1.1755 1.4369 0.9549 1.0605 0.9553 1.3397 0.7662 0.9209 1.1286 1.2467 0.9455 1.0385 0.8706 0.9662 0.9875 1.0870 0.9847 0.9999 0.8546 0.7072 0.9266 1.1153 1.1730 0.9771 1.1621 0.9742 0.9736 0.8295 1.0279 1.1600 1.1408 1.0909 1.1855 1.1819 1.0159 1.0478 0.9456 1.2158 1.2497 1.2748 1.2773 1.2613 1.2222 1.2993 0.8802 0.8429 0.8582 0.8292 0.9246 1.0540 0.6810 0.6983 0.9013 0.9669 1.0967 0.9454 1.0798 0.7621 1.1882 1.1915 1.0417 1.2808 0.7581 0.8210 1.0178 0.6354 0.9841 0.7955 serotonin 3.1400 0.6765 0.5407 0.1217 0.7045 1.0418 0.1217 0.1217 8.0983 0.1217 0.9582 1.9913 1.3443 0.1217 2.0917 0.4432 20.8397 0.1217 0.1217 0.1217 2.3725 0.8341 0.1217 0.1217 2.3257 0.1217 0.6093 0.5225 0.4755 0.2640 3.0125 2.0135 0.6097 2.0007 0.1217 0.3958 1.4527 0.1217 0.1217 0.1217 2.5326 1.8319 0.1217 0.1217 0.1217 0.1217 0.1217 0.1217 0.1217 0.5473 0.1217 0.1217 0.1217 0.1217 0.1217 0.1217 0.2248 0.1217 0.1217 0.1217 0.2159 0.1217 3.2956 0.1217 0.1217 0.1217 0.1217 0.1217 0.1217 0.1217 S-methylcysteine 0.4702 1.6028 0.8007 1.3425 0.4113 1.2783 0.3784 1.1737 0.7264 1.5705 0.7641 0.6927 0.9568 0.9366 0.7453 1.5499 0.7887 1.0819 1.9599 1.4692 1.6255 1.3881 0.8866 1.3112 0.6854 1.0432 0.3740 1.1829 0.4992 1.1587 0.3566 0.7478 1.2671 1.1538 0.8450 1.2682 0.6901 1.5106 4.3166 2.0091 0.5119 1.5823 0.7784 1.5728 1.0029 1.4932 0.6497 0.6996 0.7175 0.9446 0.3600 0.9971 0.3964 0.3821 0.8402 1.4727 0.5743 1.0474 1.2712 1.1473 1.1561 1.1707 1.7115 1.2303 0.4689 1.3354 0.9967 0.5888 0.5419 1.3609 S-methylcysteine sulfoxide 0.3136 0.9737 0.6185 1.1329 0.4704 1.0214 0.2403 1.2444 0.7115 0.9796 0.8818 0.6807 1.1610 0.9340 0.9857 1.5209 1.0143 0.8608 2.5321 1.3800 2.0588 1.5138 1.2844 1.3324 0.8510 1.5558 0.2707 1.2199 0.4390 1.2754 0.3031 0.8469 1.4536 1.4562 0.8675 1.3527 0.5784 1.4802 6.1710 1.8593 0.4639 2.2512 0.5167 2.0332 1.0454 1.5040 1.0664 0.5538 0.9541 0.6857 0.2521 1.2719 0.3784 0.2391 0.8292 1.9587 0.5459 1.2283 2.1494 1.2656 1.4881 1.1539 2.2275 1.3488 0.1723 0.7669 0.9153 0.5723 0.4068 0.9546 sphingomyelin (d17:1/14:0, d16:1/15:0)* 2.2759 1.7151 0.7733 0.6567 1.7207 1.4690 0.9116 0.7028 0.9813 0.7462 1.6896 1.4166 1.1213 1.0581 1.6323 1.1035 1.2500 0.9184 0.5993 0.8006 1.7920 1.4881 1.7824 1.5363 1.4923 1.2447 0.9504 0.8727 0.7264 0.7303 1.0187 0.7757 0.9101 0.8591 0.7183 0.8655 1.3540 1.0892 0.3112 0.2347 1.7657 1.4208 1.3317 1.1550 1.7119 1.2327 1.3425 1.5579 0.6531 0.6381 1.2355 1.1337 0.5112 0.3978 0.5356 0.2214 1.5247 1.1589 0.2214 0.3132 0.8937 0.5972 0.2214 0.5357 1.4872 1.8259 0.3255 0.2720 0.9108 0.7636 sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)* 1.6988 1.6291 0.7647 0.8059 1.1735 1.1327 0.9513 0.8628 0.9606 0.8411 1.1261 1.1583 1.0575 1.0035 1.1233 0.9965 1.1886 0.9707 0.6737 0.7707 1.1783 1.1979 1.4780 1.4852 1.2293 1.1260 0.8879 0.7712 0.7982 0.7704 0.9916 0.7663 1.0687 1.1419 0.7215 0.8710 1.1380 1.0185 0.5445 0.5963 1.3018 1.2482 1.2395 1.1792 1.2616 1.2244 1.1950 1.2393 0.9755 0.7501 1.1678 1.2194 0.7204 0.6696 0.5679 0.6111 1.1368 1.0240 0.6525 0.6022 0.9815 0.8834 0.7737 0.8916 1.1034 1.1999 0.5761 0.5260 1.0301 0.8736 sphingomyelin (d17:2/16:0, d18:2/15:0)* 2.0306 1.7729 0.7988 1.0073 1.1980 1.0131 0.9502 0.8774 0.9036 0.8561 1.7004 1.7817 0.9027 0.9590 1.4444 1.1992 1.1670 0.8533 0.9257 0.8963 1.2663 1.3982 1.8267 1.8124 1.2138 1.1095 0.8151 0.7097 0.7454 0.7038 0.9927 0.7695 1.2709 1.2471 0.7219 0.9326 1.2283 1.2324 0.5852 0.5634 1.7409 2.1321 1.3434 1.1429 1.6171 1.4859 1.0811 1.6346 0.7579 0.5158 1.4908 1.3789 0.4788 0.4535 0.4565 0.5434 1.2819 1.1400 0.5646 0.4128 0.9316 0.8416 0.5535 0.7494 1.2083 1.8808 0.4527 0.3226 1.0684 0.7814 sphingomyelin (d18:0/18:0, d19:0/17:0)* 1.4175 1.2653 0.9005 1.1845 1.0335 0.9664 1.7182 2.4041 1.9435 1.3542 0.5858 1.0484 1.3245 1.0997 0.5038 0.4353 1.3801 0.8465 0.4418 0.4496 1.0361 0.9461 1.5183 1.1653 0.6161 0.5423 1.3855 0.5779 1.0574 0.9665 0.8610 0.5710 0.7209 0.6319 0.9231 1.0615 1.9028 1.5061 0.2837 0.3224 0.7698 0.8325 0.9676 0.7584 1.3462 1.4091 1.2599 1.8454 1.9226 0.8784 1.0324 0.8416 0.4871 0.3316 0.7660 0.6582 2.0749 1.4273 1.6507 1.3332 0.6239 0.5695 0.7261 1.0586 0.6393 1.2054 1.6811 1.2646 1.2950 0.8616 sphingomyelin (d18:0/20:0, d16:0/22:0)* 1.3791 0.8996 0.7846 1.1986 1.0000 1.0456 1.3992 1.8801 2.0461 1.3691 0.7277 0.7389 1.2910 1.2672 0.4951 0.2992 1.8670 1.0427 0.5381 0.4283 1.1217 1.0574 1.9775 1.3318 0.5832 0.1326 1.1841 0.5433 1.0214 0.9012 0.5572 0.4962 0.5265 0.1326 0.6366 0.9939 1.5470 1.4347 0.2569 0.3489 1.0886 0.8840 0.9875 0.9210 1.3662 1.4360 2.5475 2.7769 1.8196 0.9713 1.0350 0.7909 0.3596 0.3588 0.7367 0.8453 1.9576 1.6004 1.1192 1.0821 0.5120 0.4781 0.6616 0.7472 0.7177 1.2032 1.0544 0.9360 1.6916 1.0125 sphingomyelin (d18:1/14:0, d16:1/16:0)* 1.8075 1.4700 0.6295 0.6021 1.4911 1.3738 1.2017 0.8973 0.7592 0.6149 1.1663 1.1144 1.1921 1.0830 1.2082 0.9620 1.1746 0.9280 0.6177 0.6707 1.1252 1.1152 1.6627 1.4174 1.0807 0.9375 0.8998 0.8167 0.8983 0.8194 0.8824 0.6631 1.0380 1.0426 0.8892 0.9127 1.1736 0.9837 0.4868 0.5073 1.5511 1.3560 1.1650 1.0694 1.5443 1.3705 1.3805 1.4113 1.0729 0.8202 1.1736 1.0922 0.6981 0.5991 0.6591 0.6080 1.4147 1.1977 0.6923 0.6497 0.9138 0.7141 0.7408 0.8249 1.3942 1.5409 0.7610 0.6784 1.0163 0.8793 sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0) 1.5846 1.5189 0.8491 0.8221 0.9466 0.9636 1.0105 1.0784 1.1187 1.0526 0.9274 1.1443 1.1740 0.9783 0.9630 0.8605 1.1735 0.9540 0.7105 0.7823 1.1067 1.1775 1.5733 1.5624 1.2279 1.1768 0.9554 0.7933 0.8714 0.7844 1.0254 0.7908 1.1074 1.2182 0.8963 0.9895 1.2997 1.1714 0.5975 0.6479 1.0043 1.1989 1.2292 1.1359 1.3706 1.4042 0.9941 1.0561 1.1200 0.8203 1.1577 1.3131 0.8329 0.7647 0.6924 0.7411 1.3049 1.2636 0.7738 0.7524 1.0553 0.9929 0.8821 1.0132 0.8886 0.9957 0.6337 0.5863 1.1351 0.9268 sphingomyelin (d18:1/18:1, d18:2/18:0) 1.2741 1.2699 0.8659 0.8497 0.8117 0.9269 1.1708 1.3138 1.1068 1.1467 0.9455 1.3954 0.8610 0.9218 0.8495 0.8932 0.9912 0.8746 0.7714 0.9227 1.0587 1.0810 1.4466 1.4878 1.0069 0.9931 1.0905 0.8646 0.9817 0.9216 1.0466 0.9753 1.3412 1.3869 1.1913 1.3577 1.1389 1.0608 0.7966 0.8806 0.8888 0.9727 1.0251 1.0116 1.0733 1.1579 0.7111 0.8582 1.1503 0.8267 1.0326 1.1393 0.8755 0.7578 0.9232 0.8676 1.2892 1.2877 1.0968 1.0100 1.0227 1.0035 0.9058 1.0454 0.9163 1.0428 0.9965 0.9826 0.9953 0.8873 sphingomyelin (d18:1/19:0, d19:1/18:0)* 1.3748 1.2809 0.6591 0.6952 0.9103 0.9947 1.0869 1.0652 1.0404 1.0726 0.9014 1.0993 0.9395 0.8911 0.8092 0.7812 1.3938 1.1576 0.5013 0.6152 1.0144 1.0620 1.4957 1.5300 1.0053 1.0202 1.0428 0.9010 0.6186 0.6140 0.7780 0.6753 1.0518 1.1746 0.8620 0.9503 1.7126 1.4069 0.4631 0.5173 0.8327 1.0114 1.1652 0.9952 1.6972 1.6698 1.1594 1.3960 1.3308 0.9018 1.2498 1.3262 0.8846 0.7083 0.5676 0.6025 1.7746 1.6368 0.6514 0.6192 0.9315 0.8941 0.8185 1.0048 1.0601 1.3375 0.4911 0.4080 1.0860 0.8653 sphingomyelin (d18:1/20:0, d16:1/22:0)* 1.2534 1.2462 0.5952 0.6476 0.9936 1.0318 1.0064 1.0759 0.7828 0.8475 1.0532 1.0189 1.0467 1.0727 1.0259 0.9307 1.1473 1.0615 0.7792 0.8072 0.8628 0.9730 1.4630 1.4905 0.9177 0.9237 0.9648 0.8577 0.8117 0.7215 0.7906 0.7465 1.1288 1.2657 1.0669 1.1294 1.2233 1.1801 0.7422 0.7828 1.0047 0.9953 1.0955 0.9615 1.4394 1.3667 1.5004 1.4290 1.3121 1.0584 1.1193 1.1664 0.9517 0.8290 0.6822 0.8024 1.4372 1.3892 0.8288 0.8511 0.7691 0.7998 0.8212 0.9528 1.2321 1.3229 0.7682 0.7637 1.2020 0.9856 sphingomyelin (d18:1/20:1, d18:2/20:0)* 1.2416 1.2655 0.8231 0.8525 0.7710 0.8603 0.7143 1.0606 1.0260 1.0868 1.0041 1.1976 0.8367 0.9052 0.9181 0.9406 1.0573 0.9747 0.9899 1.0779 0.9158 1.0086 1.3573 1.3817 0.9959 1.0520 1.0518 0.9391 0.7761 0.7567 0.9384 0.8515 1.3879 1.4965 1.3777 1.5331 1.1777 1.1902 0.9633 1.0052 0.6832 0.8465 1.0822 1.0196 1.0979 1.1278 0.8497 0.9346 1.0713 0.9127 1.0604 1.1156 0.8852 0.7672 0.8374 0.9048 1.1988 1.2347 0.9913 0.9938 1.0109 1.0167 0.8393 0.9948 1.0138 1.2060 0.7420 0.7341 1.1253 0.9320 sphingomyelin (d18:1/20:2, d18:2/20:1, d16:1/22:2)* 1.3562 1.4233 0.7395 0.8469 0.7096 0.9410 0.8665 1.4029 1.2298 1.1939 0.8074 1.1569 1.1714 1.3023 0.7618 0.7056 1.7393 1.8148 0.3889 0.5345 0.8652 1.0126 1.0331 1.0391 0.8979 1.0704 1.2628 0.9874 0.8783 0.8347 0.4621 0.6954 0.7383 1.1222 1.3918 1.4861 1.5844 1.7710 0.5152 0.6449 0.7620 1.0148 0.8218 1.1017 1.1638 1.2146 0.9728 1.5741 1.3697 1.3203 0.7881 1.2127 0.6701 0.7663 0.9077 0.8469 1.2888 1.7334 0.9687 0.7958 0.9852 0.9622 0.5959 1.0368 1.0981 2.2506 0.7396 0.4134 1.2661 1.2019 sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)* 1.4655 1.4133 0.5939 0.6464 1.1563 1.1640 0.9751 1.0163 0.8276 0.8193 1.0344 1.0475 1.1351 1.1763 0.9837 1.0835 1.2988 1.1546 0.6584 0.6929 0.9161 1.0350 1.5613 1.5512 0.9769 1.1100 1.0334 0.9347 0.6647 0.6588 0.8056 0.7820 0.9820 1.1619 0.8732 0.9177 1.1801 1.0144 0.5397 0.5435 1.0511 0.9916 1.0862 1.0285 1.3570 1.3210 1.4374 1.4791 1.0931 0.8112 1.1819 1.2589 0.8082 0.7086 0.5371 0.6231 1.5580 1.4383 0.5962 0.5536 0.7409 0.7306 0.7359 0.7895 1.1567 1.2413 0.4157 0.3806 1.0084 0.7727 sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* 1.2393 1.2839 0.6499 0.7084 0.9801 1.0470 0.8227 0.8851 0.7933 0.8093 1.0660 1.1034 1.0373 1.0849 1.0011 0.9625 0.9718 0.9994 1.1150 1.1526 0.8455 0.9391 1.4359 1.5680 1.0006 1.0644 0.8414 0.7953 0.8805 0.7925 0.8595 0.8724 1.3383 1.5193 1.1783 1.2469 1.0317 1.0014 1.1569 1.1312 0.9514 1.0389 1.1602 1.0784 0.9986 1.0572 1.2198 1.2628 0.9947 0.8947 1.0895 1.2151 0.7809 0.7073 0.7978 0.9294 1.1909 1.1794 0.8442 0.9431 0.8147 0.8287 0.7520 0.8934 1.1019 1.1922 0.6632 0.6772 1.0677 0.8914 sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)* 1.6220 1.4472 0.8523 0.8077 0.9196 1.0666 0.8509 1.0759 1.1252 0.9854 0.7962 1.1442 1.1154 1.2420 0.7963 0.7986 1.2321 1.1331 0.4092 0.6006 0.8117 0.8248 1.0552 1.2146 1.0355 1.1391 1.0656 0.9508 1.0146 0.9427 0.6137 0.6025 0.9071 0.9823 1.2423 1.4187 1.4833 1.3507 0.4700 0.6777 0.7881 1.0551 1.1449 1.2531 0.9385 1.0648 0.8878 1.3948 1.0384 1.1046 1.0289 1.2884 0.9569 0.8320 0.7734 0.8877 1.5748 1.6804 0.9398 0.8477 0.9711 0.8916 0.9219 1.1866 1.1737 1.8070 0.7204 0.7431 1.1490 0.9476 sphingomyelin (d18:1/24:1, d18:2/24:0)* 1.2595 1.2229 0.7217 0.7793 0.9422 1.0025 0.8485 0.9343 1.1245 0.9941 0.8594 1.0467 1.4925 1.4628 0.7451 0.7905 1.1256 1.1013 0.7419 0.8470 0.8713 1.0067 1.4267 1.5172 0.9929 0.9975 0.8868 0.8121 1.1585 1.1171 0.8650 0.8057 1.2360 1.3669 1.2535 1.4553 1.5078 1.2254 0.6646 0.7316 1.0420 1.1666 0.9901 1.1527 0.9390 0.8845 1.0130 1.3478 1.3470 0.9480 0.9643 1.2533 0.6746 0.5980 0.6957 0.7963 1.3179 1.1794 1.2401 0.9515 0.8825 0.8705 0.6346 0.8510 1.1010 1.5883 0.8734 1.0335 1.2655 1.0099 sphingomyelin (d18:1/25:0, d19:0/24:1, d20:1/23:0, d19:1/24:0)* 1.4592 1.4810 1.3515 1.3914 0.9196 1.2034 1.2549 1.6295 1.1249 0.8608 0.8208 0.7605 1.0961 0.9980 1.1071 0.8232 1.3311 1.0495 0.4134 0.4598 1.3150 1.3959 1.6530 1.6343 1.0020 0.7773 1.0130 0.8068 0.9052 0.9798 0.7833 0.5144 0.8361 0.8583 0.7917 0.9446 1.5344 1.3568 0.2711 0.3339 0.9972 1.0836 1.3207 1.3389 1.4241 1.3693 2.6111 2.0641 1.1245 0.7353 1.0028 1.0033 0.7593 0.6813 0.6931 0.8740 1.2247 1.2118 0.4546 0.4784 0.7135 0.6966 0.9965 1.0178 0.6401 0.7778 0.3442 0.3961 1.5184 1.0300 sphingomyelin (d18:2/14:0, d18:1/14:1)* 1.8603 1.3275 0.7482 0.7644 1.4194 1.2118 1.0692 0.7732 0.8841 0.6368 1.5981 1.2291 0.9998 0.9342 1.2100 0.9287 1.1994 0.9646 0.7895 0.9199 1.2951 1.2778 1.8517 1.5660 1.1079 0.8846 0.9888 0.9290 0.8250 0.8490 0.9899 0.7340 1.0119 1.0002 1.1703 1.3280 1.3738 1.0718 0.7344 0.7208 1.8587 1.5208 1.3268 1.1924 1.4018 1.1157 1.1909 1.2777 0.8389 0.7547 1.2187 1.2483 0.6213 0.4798 0.9031 0.7726 1.6468 1.2488 0.8394 0.7766 0.9723 0.7505 0.5694 0.7224 1.6922 1.8940 0.7304 0.6491 1.0277 0.8377 sphingomyelin (d18:2/16:0, d18:1/16:1)* 1.3895 1.3118 0.7162 0.7634 1.0054 1.0850 0.9960 0.8589 0.7751 0.7581 1.0732 1.2075 1.0040 1.0483 0.9906 0.9210 1.0457 0.8693 0.9197 1.1037 1.0127 1.0639 1.5004 1.4397 0.9491 0.9089 0.8599 0.7634 0.9756 0.8689 0.9955 0.8954 1.3329 1.4392 1.1269 1.2815 1.1016 1.0244 0.9414 0.9494 1.2732 1.2892 1.1103 1.1086 1.0720 1.0684 1.0248 0.9959 0.9368 0.7765 1.1372 1.2438 0.6501 0.5590 0.7661 0.7418 1.0933 1.0562 0.9932 1.0141 0.8911 0.7980 0.7429 0.8867 1.1399 1.3040 0.9038 0.8711 1.0041 0.9502 sphingomyelin (d18:2/18:1)* 1.3005 1.3141 0.8388 0.8037 0.7626 1.0088 0.8399 1.0112 0.9636 0.9016 0.9002 1.3231 0.9912 1.0869 0.9405 1.0163 1.4999 1.3743 0.7297 1.1367 1.0286 1.2044 1.3850 1.4697 0.9347 0.9122 0.9618 0.8528 0.9133 0.7675 0.9119 0.9398 1.1365 1.2184 1.3334 1.7251 1.1447 1.1132 0.7893 0.9397 1.0623 1.2397 1.0334 1.0899 0.9596 1.1674 0.7421 0.9646 1.0109 0.7742 1.2908 1.5918 0.5670 0.4909 0.6697 0.7270 1.1913 1.2640 0.9606 1.0342 0.9949 0.7914 0.6425 0.8607 1.0051 1.4260 0.7625 0.5328 1.1093 1.0641 sphingomyelin (d18:2/21:0, d16:2/23:0)* 1.2141 1.1894 0.7014 0.6840 1.0373 1.1194 0.7908 0.9174 0.8636 0.8921 1.0281 1.1723 0.8307 0.8753 0.8528 0.9176 1.3284 1.3344 0.7813 1.0029 0.9475 1.1255 1.6029 1.7484 1.0515 1.2228 0.9816 0.9971 0.6481 0.5474 0.8300 0.8527 1.3577 1.6697 1.2428 1.3607 1.4437 1.2755 0.9634 1.0634 1.0034 1.1414 1.1242 1.1063 1.2191 1.2510 0.9966 1.2211 1.0406 0.7600 1.2414 1.6100 0.6442 0.6018 0.6373 0.7398 1.4848 1.6407 0.7343 0.8145 0.7225 0.8269 0.6594 0.8759 1.1838 1.3978 0.4268 0.3678 0.9914 0.8575 sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)* 1.3849 1.3214 0.6442 0.6556 1.0224 1.0796 0.8195 0.8176 1.0002 0.9072 0.9423 1.0612 1.1692 1.1492 0.8380 0.8929 1.1293 1.1427 0.6500 0.7813 0.8795 0.9998 1.1861 1.6722 1.1435 1.1811 0.8883 0.8387 0.7937 0.7497 0.9007 0.8286 1.1992 1.3926 1.0681 1.2197 1.3116 1.1030 0.7141 0.7678 1.0480 1.0645 1.1698 1.1569 1.0659 1.0659 0.9780 1.1510 1.0566 0.8593 1.2042 1.3897 0.8151 0.6702 0.7251 0.7747 1.3443 1.2555 0.8709 0.7913 0.9292 0.9051 0.7573 0.9018 1.2293 1.3744 0.5475 0.5162 1.0220 0.8211 sphingomyelin (d18:2/23:1)* 1.5779 1.7082 0.8605 0.8113 0.9506 1.0664 0.8777 1.0043 1.2085 1.0317 0.8751 1.2065 1.1406 1.1259 0.7380 0.7666 1.2799 1.3591 0.3635 0.5212 0.9198 0.9331 1.4172 1.5326 1.2473 1.3401 0.9957 0.8507 0.8476 0.7761 0.6403 0.6084 0.9895 1.1620 1.0471 1.1904 1.6810 1.3915 0.3730 0.4887 1.0104 1.1743 1.2373 1.3507 0.6722 0.9896 0.6949 1.2472 1.1217 0.9427 1.0649 1.5532 0.8997 0.6465 0.7120 0.7443 1.4876 1.5062 0.8044 0.6788 0.7288 1.0160 0.6732 1.0228 1.2940 1.7015 0.3897 0.5162 1.0995 0.9341 sphingomyelin (d18:2/24:1, d18:1/24:2)* 1.2881 1.3605 0.7508 0.7812 0.9035 0.9889 0.8393 0.8950 1.0897 0.9952 0.8654 1.0831 1.2930 1.2950 0.7239 0.7489 1.0048 1.0588 0.6753 0.8064 0.8448 0.8839 1.3169 1.4881 1.0983 1.1630 0.8847 0.8237 1.1269 1.0105 0.8210 0.7276 1.2305 1.3726 1.3563 1.5612 1.2599 1.1680 0.7733 0.8730 0.9370 1.0428 1.1059 1.1730 0.8349 0.8535 0.8013 0.9984 1.0678 1.0016 1.0280 1.1967 0.8256 0.6846 0.9395 0.9629 1.0842 1.1036 1.1443 1.0309 0.9553 0.9555 0.7761 1.0560 1.1567 1.3733 0.8424 0.9239 1.1016 0.9550 sphingomyelin (d18:2/24:2)* 1.3567 1.4130 0.8936 0.8706 0.8443 0.9704 0.7549 0.9499 1.0595 0.9554 0.7855 1.1796 1.0004 1.1119 0.6631 0.7403 1.0311 0.9996 0.5810 0.7733 0.7452 0.7642 0.9412 1.0478 1.1039 1.1846 1.1163 1.0153 1.0663 1.0225 0.7100 0.6843 1.1125 1.1598 1.6535 1.8454 1.1238 1.1116 0.6881 0.8867 0.7982 0.9732 1.0463 1.1619 0.6242 0.6901 0.6873 1.0037 0.8272 0.9539 1.0465 1.2582 0.9667 0.8059 1.0495 1.0526 1.2460 1.3265 1.1282 1.0476 0.9924 0.9963 0.8577 1.1228 1.1483 1.5735 0.7822 0.7150 1.1338 0.9634 sphingosine 1-phosphate 1.1214 0.9890 0.8556 0.7108 1.1310 1.2631 1.0110 1.0196 1.0603 0.8188 0.8275 0.6659 1.0289 1.0277 0.8756 0.7646 1.7544 0.9217 0.9292 0.9427 1.1539 0.7470 1.6215 1.2907 0.9064 0.7366 1.1504 1.0711 1.0412 0.7914 0.9029 0.6935 0.8656 1.0711 1.0148 1.0780 1.1359 0.8670 1.0712 1.1234 1.5229 1.3023 0.9037 0.8525 0.9988 1.0237 1.2039 1.0012 0.8678 1.1250 1.0264 1.3082 0.8259 0.6398 0.6753 1.1544 1.2324 1.2203 0.9269 0.9260 1.0335 0.7538 0.9348 1.1424 1.2062 0.8336 0.8506 0.7561 0.8165 0.7617 stachydrine 0.1857 0.0862 2.2364 1.9626 0.0703 1.2348 1.2423 1.3767 0.0458 0.7965 1.5348 0.8682 1.1016 1.1670 0.0993 1.0768 0.3747 0.8252 0.1034 1.0252 0.1403 1.0403 0.2786 1.1119 1.1109 0.8957 4.9524 2.4582 0.4883 0.9748 0.5661 1.9519 0.3323 2.7591 0.1294 1.0268 0.9327 1.0086 0.1242 1.1380 2.3272 0.9113 0.4040 1.1531 0.2335 0.5676 0.0252 0.0817 0.1546 1.8767 0.1379 0.5538 1.6737 2.2579 0.9283 0.9560 1.6612 1.1781 1.1812 1.0230 3.3893 3.9106 1.9603 1.4410 0.9914 0.7890 0.8336 0.5847 1.4929 1.1614 stearidonate (18:4n3) 0.6145 1.2008 3.7379 0.7774 0.5766 3.2699 0.6785 0.7082 1.0982 3.4329 0.2708 1.0771 0.5755 1.0523 1.2767 0.8348 0.5460 0.7287 2.2309 0.6928 0.8564 1.7477 1.7985 1.0162 0.9226 1.1001 0.4385 1.2697 2.4990 0.7960 0.7739 0.2514 1.8508 1.0439 0.7607 1.0000 1.1785 0.9630 1.9777 0.6872 0.5368 0.6019 0.6100 1.0020 1.0577 1.9483 0.8782 0.4218 1.0040 0.7387 0.6811 1.3144 0.7420 0.9980 0.2514 0.7108 0.8376 1.2666 1.0334 0.4212 0.4094 0.4588 1.2085 1.4778 1.4078 1.2844 1.7301 4.9596 1.2771 1.1228 stearoyl sphingomyelin (d18:1/18:0) 1.3787 1.3959 0.8656 0.8354 0.8398 0.9194 0.9797 1.4353 1.0968 1.0990 0.8395 1.1645 0.9416 0.9683 0.8036 0.8454 1.0473 0.9030 0.5898 0.6668 1.0203 1.0417 1.3377 1.3123 1.0211 1.0479 1.0712 0.8311 0.8686 0.9042 0.9085 0.7433 1.1847 1.1595 1.0669 1.2309 1.2429 1.1593 0.5113 0.6378 0.7650 0.8764 1.0883 1.0083 1.3149 1.3716 0.9444 1.0238 1.2665 0.9629 1.1047 1.1338 1.0351 0.8682 0.8378 0.8286 1.4919 1.4199 1.0927 0.9917 0.9420 0.9714 0.8719 1.0910 0.9359 1.0534 0.9494 0.9706 1.1002 0.8830 stearoylcarnitine (C18) 1.4505 1.3523 1.4899 1.1183 0.9675 1.1942 0.7835 0.8939 0.8212 0.7002 1.4887 1.3745 0.7752 1.0326 1.0599 0.6564 1.0621 0.8557 1.0133 0.8637 1.2366 1.5261 1.6364 1.1583 1.3369 0.9442 1.0400 0.7341 0.6378 0.6180 0.8439 0.5860 0.9719 0.9867 1.0928 0.7862 0.9878 0.8721 0.9262 0.9140 1.2080 1.1616 1.3996 1.0122 2.1344 1.5941 0.7629 0.5673 2.7604 0.9467 1.3319 0.8498 1.3426 0.8566 0.8805 1.1681 1.5322 0.9486 1.3393 0.8743 1.0896 0.9519 0.9283 1.0159 0.9296 0.9685 1.7714 1.5662 1.1428 0.7701 stearoylcholine* 0.3842 0.3842 0.3842 0.3954 0.7835 0.3842 1.1869 0.4551 0.3842 0.3842 1.4839 0.6077 1.7369 1.4407 0.9614 1.3594 0.9120 0.9397 0.9913 1.8082 1.8109 1.0087 1.2478 1.0093 1.1995 0.5891 0.3842 0.3842 0.4461 0.6359 1.4185 1.4847 0.9808 2.1376 0.9390 0.3842 0.3842 0.3842 0.5149 0.5554 1.0542 2.5893 1.0779 0.9362 2.0808 0.3842 1.1981 0.6096 0.3842 0.3842 1.1857 0.9458 0.3842 0.5013 0.7108 0.4744 3.2408 2.8807 1.7395 1.3211 0.3842 0.3842 0.3842 0.5743 1.2159 0.6044 0.3842 0.4624 0.3842 0.3842 suberate (C8-DC) 1.0928 2.1396 1.9222 1.7220 1.0129 1.4699 0.6433 1.6435 0.9686 0.8861 0.9922 0.8857 2.2449 0.6433 1.8156 0.8654 0.8967 1.0078 1.0966 1.1816 0.9616 0.8379 0.8984 0.9447 1.2570 0.6433 0.8343 1.0442 0.9507 0.6433 0.7719 0.6433 0.9551 0.6868 1.2200 0.6433 0.8151 0.9614 0.6433 0.6433 0.6433 0.6433 0.6433 0.6433 0.6433 0.6433 0.6433 0.6433 1.3722 0.6433 0.6433 0.6433 0.6433 0.6433 1.3543 0.6433 0.6433 0.6433 0.6433 0.6433 0.6433 0.6433 0.6433 1.0386 0.6433 0.7011 0.6433 2.5786 0.6433 0.6433 succinate 0.8016 1.1879 0.7323 0.8027 0.9251 1.0589 1.0270 1.2778 1.1702 1.1766 0.8933 0.9944 0.9684 1.0056 0.9208 1.0183 0.7161 0.7384 1.0218 1.2777 0.7377 0.7932 1.1878 1.2438 0.8926 0.9495 1.1403 0.7157 0.8826 1.0702 1.1456 0.8850 0.9709 1.1261 1.1827 1.4833 1.7223 1.4169 1.5646 1.3654 1.0612 0.9556 0.9313 0.9890 1.4351 1.0804 0.9165 0.9038 0.7436 0.7631 1.0110 0.9277 1.8253 1.0734 0.8879 0.9457 0.9467 1.0246 0.8844 0.9527 1.0951 1.1587 0.8526 1.6285 1.1088 0.7602 0.8686 0.8898 1.1097 1.1457 succinylcarnitine (C4-DC) 1.2371 0.8621 0.8359 0.4802 1.0988 0.6449 0.6744 0.5684 0.3859 0.3859 1.1246 0.7241 1.3759 1.2092 1.3009 1.0625 0.8576 0.6218 0.9993 1.2106 0.6439 0.4563 1.4047 1.5742 0.8841 0.7527 1.2614 1.6657 0.7201 0.8616 1.0928 1.0000 1.2067 1.5875 1.1984 1.1008 1.2073 0.8420 0.7618 0.8951 1.2702 0.5745 1.0835 0.8633 1.0096 0.5770 0.9944 1.0504 0.7732 1.2526 1.1606 1.2122 1.4186 1.2816 0.9979 1.0812 1.3747 1.2626 0.8075 0.9027 1.0184 1.1491 0.8943 1.0021 0.9101 0.7324 1.0754 0.8899 0.5623 0.8019 sulfate of piperine metabolite C16H19NO3 (2)* 0.3798 0.3983 0.7058 0.1813 0.1813 0.7122 2.5657 0.8134 0.6448 0.9704 0.5902 0.5612 1.0297 0.6092 1.0000 0.6708 3.7551 1.9130 1.5992 1.5898 3.1987 3.1352 1.2655 1.0088 0.3196 1.6090 2.2722 0.7174 0.3545 2.0279 1.5711 1.0070 0.3953 0.5635 2.4793 1.0890 0.4378 1.3327 2.5454 2.5095 0.8002 1.0582 0.2412 0.9242 0.7281 0.8306 1.9157 0.9481 1.0877 0.6933 2.1010 1.0032 0.7182 0.6203 3.8832 0.9255 2.4580 1.8703 1.5346 1.0649 0.3864 1.5802 0.7904 1.4951 0.3482 0.7921 0.9968 1.2033 0.5417 1.7811 sulfate of piperine metabolite C16H19NO3 (3)* 0.3783 0.4378 0.7368 0.2175 0.2175 0.5995 2.6409 0.9813 0.7095 1.0187 0.5073 0.5894 0.9514 0.4605 1.1397 0.6778 4.4359 2.0758 1.7964 1.6771 3.3154 3.2669 1.1580 1.2026 0.3403 1.6599 2.6273 0.7765 0.2998 1.9081 1.7671 0.9587 0.2979 0.4104 2.3646 1.0225 0.5550 1.6021 3.0544 2.4826 0.7409 1.0012 0.2175 1.0645 0.8201 0.9859 1.9572 0.9473 0.9988 0.6088 2.0289 1.1060 0.9025 0.7105 3.8233 0.7210 2.4071 1.7340 1.5560 1.0947 0.3822 1.6139 0.6714 1.2980 0.2890 0.6370 0.9414 1.1252 0.6000 1.8104 sulfate of piperine metabolite C18H21NO3 (1)* 0.4320 0.6295 0.4918 0.1369 0.1369 0.3587 2.1241 0.9628 0.5709 0.6985 0.2771 0.3639 0.5893 0.5813 1.3574 1.1340 4.2116 2.9767 1.1317 1.2765 1.7039 2.2604 1.1972 1.0372 0.1369 0.5554 2.4761 1.2656 0.2109 1.1338 1.4989 0.4812 0.1369 0.2399 1.8774 0.8276 0.8795 1.0152 2.0558 1.8683 0.5940 0.9933 0.2371 0.5979 0.5847 0.6663 1.5024 0.9509 1.2011 0.5645 1.9896 1.5385 0.9135 0.8950 3.4348 1.0799 1.8536 1.4930 1.0213 1.0153 0.2897 0.9127 1.5699 1.5198 0.1369 0.4458 1.0067 0.3155 0.8663 1.1899 sulfate of piperine metabolite C18H21NO3 (3)* 0.4399 0.5684 0.5180 0.2136 0.2136 0.3519 1.8970 0.7741 0.5298 0.9830 0.4041 0.2136 0.5849 0.5961 1.1644 1.3098 4.6679 3.0581 1.3707 1.5669 1.5653 2.0977 1.1280 1.0134 0.2136 0.8298 2.6965 0.9866 0.2136 1.2217 1.3487 0.5557 0.2136 0.3261 1.9956 0.6260 0.9451 1.2151 2.1397 1.9090 0.5773 1.0556 0.2763 0.7760 0.6296 0.6437 1.3689 0.8559 1.0451 0.4975 1.9186 1.4042 1.0139 1.0953 3.2628 0.9968 1.6636 1.3778 0.9556 1.0032 0.3447 0.8850 1.3788 1.2880 0.2136 0.4690 0.8935 0.3974 0.8877 1.2273 sulfate* 0.9724 0.8844 0.8601 0.7145 0.9148 0.9584 1.0307 0.8526 0.9501 0.9426 1.0999 1.0915 1.1446 0.9798 1.1661 0.9661 1.1125 0.9321 1.0539 1.1732 1.1203 0.9963 1.1875 1.0037 1.1918 0.8793 1.0614 0.3604 0.7695 1.0210 0.9621 0.7456 1.0621 1.0804 1.2514 1.0507 1.0134 1.0149 1.0002 0.9299 1.0093 1.1257 1.0525 1.0541 0.9998 0.9651 1.0824 0.9641 1.1730 1.1062 0.9835 0.9067 1.3361 0.9782 0.9175 1.0645 0.8587 0.8856 1.0362 1.2396 0.9119 0.8634 1.0255 1.0488 1.0649 0.8620 0.9362 0.9430 0.8413 0.8820 tartarate 0.4064 0.4064 0.8040 0.4523 11.7115 0.5755 5.5095 1.3319 0.6434 0.5676 1.3062 0.4729 4.2124 2.1735 0.4064 1.4591 0.7408 1.1036 0.4920 1.8342 1.1702 1.4080 0.8952 0.4064 0.4064 1.2858 0.6455 0.4064 0.4064 0.5706 2.1427 0.4064 0.7842 0.8964 1.2760 0.4064 1.8666 0.9561 1.0280 1.1827 1.9687 0.6025 0.5171 0.7507 1.3425 0.6481 0.8728 0.9223 0.5280 0.9841 0.9863 0.8899 1.1714 1.0900 0.7901 1.0059 1.1958 0.9317 1.6238 1.3729 1.1091 0.9941 0.9383 0.8830 1.4033 0.8345 1.8619 1.6350 1.3755 1.3464 tartronate (hydroxymalonate) 0.1219 0.1648 1.0501 0.7214 0.6638 1.0849 0.9974 0.9805 0.8523 1.0088 0.9124 0.7025 0.8817 1.0894 1.0909 1.3388 1.0246 1.0516 0.8761 1.2024 1.0940 1.5319 1.2291 1.0021 1.0819 1.2400 0.9507 0.1219 0.4479 1.0001 0.9353 0.8174 1.0000 1.5049 0.9540 0.7958 1.2651 1.1292 1.1416 1.2077 0.8272 1.0678 0.6536 0.9400 1.2028 0.8984 0.8854 0.7695 0.5140 0.7369 0.5899 0.7311 0.9024 0.8478 0.6041 0.8354 1.1849 1.0600 1.2203 1.4583 1.2099 1.1312 0.8680 1.1146 0.8755 0.8793 1.2353 1.5371 1.2507 1.4668 taurine 1.1860 0.7938 0.8909 0.9838 0.8864 0.8005 0.9222 0.9064 1.4143 0.7318 1.1376 0.9421 0.9713 0.8786 1.3323 1.1325 1.0091 0.9962 1.0038 1.0068 1.0588 1.1405 1.4811 1.2686 1.2026 1.1453 0.8184 0.8011 0.7570 0.7403 1.3761 1.2386 1.0448 1.0732 0.8719 0.8814 0.9863 0.7605 1.0445 1.1896 1.4864 1.3881 1.2423 1.1257 1.2366 1.0750 0.7561 0.7089 0.9957 0.8789 1.0494 0.9940 0.8328 0.7950 0.9264 1.0890 0.9849 0.9122 1.0772 1.0675 1.0043 0.8916 1.0481 0.9595 0.9566 1.0062 1.3763 1.5113 0.9870 0.8997 tauro-beta-muricholate 0.8251 0.4292 0.1393 0.7740 1.1851 0.3461 0.7126 1.0000 0.3969 0.3491 1.2654 0.1393 1.7005 1.5213 4.3205 8.1159 0.1393 1.6568 0.3597 0.3167 0.1393 0.1393 2.4580 1.6438 0.8666 0.1393 0.1393 1.4158 0.1393 0.3116 0.4729 1.7431 0.6727 1.3219 1.4517 0.1393 3.0469 7.8817 0.5205 2.4450 1.3972 1.2444 0.4517 0.2967 0.1393 0.1393 1.3859 0.6751 1.6173 0.5900 0.5199 1.0000 0.1393 0.1393 0.7415 1.8374 0.1393 1.6294 0.2245 1.8551 0.4992 0.7588 0.1393 0.1393 2.0459 1.0876 0.4113 1.5111 0.1393 0.6064 taurochenodeoxycholate 0.2717 0.0936 0.0936 1.7903 0.2227 0.4565 0.8922 0.6048 1.3159 1.2469 2.8491 0.9762 0.6767 1.0360 2.5162 2.6719 1.5973 7.3794 0.2655 0.1593 0.1886 0.0936 1.0000 1.7989 2.3559 1.1881 0.0936 0.1398 0.0936 0.0936 0.9763 1.5390 0.4622 0.2759 1.5997 0.0936 3.5025 3.5522 1.1187 0.8118 1.5943 1.5229 1.9401 2.1813 0.1466 0.1000 1.8395 0.8891 0.7983 0.7400 0.7421 0.8131 0.3749 0.0936 0.7621 0.9528 0.8825 0.2840 0.7690 2.1822 1.7428 2.0357 2.2271 0.7930 1.9920 1.0472 2.1544 3.6174 0.9502 1.3598 taurochenodeoxycholic acid 3-sulfate 0.9170 0.9526 0.5892 2.4458 0.2488 0.1284 0.7894 0.6793 3.3155 7.7583 1.1081 1.5928 1.0996 1.4714 1.0000 2.1874 0.9462 1.6502 0.1284 0.3524 0.1284 0.1284 2.1742 1.5367 4.2116 1.5247 0.9488 1.4949 0.1284 0.3996 0.7678 0.8337 1.3101 0.8577 0.6239 0.1284 2.6946 3.0147 0.4905 1.2696 0.5282 0.3407 0.3881 0.4991 0.1284 0.1284 0.3865 0.3568 4.2232 1.6670 1.0000 0.6566 0.4314 0.1284 0.7937 1.2756 0.1885 0.8952 0.6584 1.5599 2.3158 2.7256 1.8676 3.4470 3.3255 2.3204 1.9604 1.9968 0.8423 0.9662 taurocholate 0.1495 0.1201 0.1201 1.5057 0.4436 0.4542 0.7458 0.4779 0.9165 1.9232 4.9654 0.9923 0.7650 1.0077 2.5007 3.5910 1.4840 5.4204 0.4319 0.2878 0.1201 0.1201 5.4947 4.4658 1.1150 0.6674 0.1201 0.3351 0.1201 0.1201 1.4813 1.9265 0.5537 0.6708 1.2011 0.1201 2.0982 2.3691 1.3331 1.2701 1.2723 0.7664 1.3099 0.9625 0.2980 0.1201 3.0515 1.5128 0.6373 1.2620 0.8008 1.0396 0.2208 0.1201 0.2876 0.6639 0.2514 0.2271 0.2934 1.0000 1.7587 2.1062 1.1898 0.5333 1.2540 0.4564 3.3018 5.8547 0.2307 0.7884 taurocholenate sulfate* 1.1192 1.4597 1.4567 1.9251 0.3545 0.5665 1.7252 2.6379 1.6865 1.7849 0.8477 2.0343 1.3340 2.2759 0.9424 1.0566 1.1248 2.3335 0.7899 0.8563 0.0791 0.1622 1.7797 1.8631 1.4075 2.4098 0.7271 0.8649 0.6997 0.9434 0.5221 0.5101 0.2699 0.6816 0.2679 0.3370 1.9032 1.9694 0.8464 0.9058 0.4456 0.9682 0.7317 0.9046 0.2520 0.3318 0.6677 1.3730 1.7123 1.1618 0.7643 1.1492 0.4546 0.2830 0.3581 0.9424 1.1414 1.1371 0.8722 1.0055 1.2591 1.3568 1.0988 1.5861 1.4310 1.5593 0.9945 1.6830 1.3916 0.6838 taurodeoxycholate 0.3044 0.1415 0.1415 1.0000 0.7089 0.8136 1.6774 1.4036 0.7380 0.1415 5.2524 1.5555 2.2468 3.4047 8.0430 7.9168 1.2818 10.5549 0.9586 0.6746 0.1415 0.1415 0.5100 0.5453 1.6102 0.5896 0.1415 0.3005 0.1415 0.1415 0.9666 3.3459 0.6681 0.5700 1.4059 0.1415 4.5539 5.7975 1.1911 0.8456 3.3474 2.8272 0.8507 1.2328 0.5046 0.1949 7.8379 2.7695 1.1301 0.8228 0.8235 0.9838 0.1415 0.1415 1.1961 1.3373 0.9338 0.3631 0.6747 1.6911 0.6362 0.9350 0.1415 0.1415 2.5549 1.0000 2.0767 5.8637 0.5076 0.8130 taurodeoxycholic acid 3-sulfate 1.2662 1.0000 0.1589 0.5781 0.5023 0.4698 1.0223 0.6970 1.8528 0.6660 1.4258 2.0764 2.3750 3.2147 2.4696 3.2693 0.3188 1.1562 0.4720 0.5185 0.1264 0.1264 0.4460 0.2052 1.8319 0.5984 1.0167 1.0587 0.3082 0.5297 0.7680 1.3079 1.3409 1.2249 0.4881 0.1264 5.6869 6.1542 0.4669 0.8767 1.5347 1.2304 0.4616 0.5723 0.5416 0.3645 3.1513 2.3857 7.0330 2.7322 1.1921 0.6272 0.3389 0.1264 1.6869 1.5278 0.5708 1.1790 0.6647 1.7539 0.7440 1.0000 0.1538 0.1264 8.5358 4.6058 0.8960 2.1065 0.9084 0.6791 taurolithocholate 3-sulfate 1.5090 1.6539 0.1561 1.5043 0.9311 0.2862 1.2417 2.0054 0.1807 0.6249 1.7850 3.3414 3.3102 5.0762 1.7997 1.6899 0.8223 0.9472 1.0425 0.7474 0.1078 0.3624 1.6285 1.9762 1.5757 0.8351 0.6179 1.0749 0.5045 0.9575 1.1299 2.2203 0.4530 0.7715 0.5276 0.1436 2.7548 5.4353 1.1479 1.0781 1.7343 1.3609 0.5992 0.4090 0.4268 0.2164 0.8537 0.7959 4.7469 0.6656 0.9219 0.5090 0.2235 0.0692 0.8325 2.0946 0.3626 0.8447 0.5023 1.4184 1.0878 2.3161 0.4378 1.1733 2.0660 2.4022 1.4233 1.4682 1.1172 0.9091 tetradecadienedioate (C14:2-DC)* 1.1625 1.8907 2.3240 1.6606 0.6129 1.6365 0.8849 1.2593 0.5716 0.8956 1.2246 1.6370 0.4464 0.6804 0.9998 1.0002 1.0662 1.3362 1.2242 0.7398 0.4775 0.7717 1.3476 1.3272 0.6751 0.7505 1.1388 1.8433 1.2178 0.9106 0.5978 0.6386 0.7029 0.9790 1.7430 0.8923 1.0646 1.1380 2.1685 1.7912 0.2917 0.5076 1.3468 2.1864 0.8771 1.3689 0.1795 0.2510 2.1825 0.5918 0.4268 0.6943 1.3035 1.0000 0.1795 0.7903 0.2318 0.2911 0.9341 0.5982 1.0751 1.0061 0.7014 0.9624 0.2956 1.1788 1.8353 4.0514 1.9327 1.1796 tetradecadienoate (14:2)* 0.5952 1.4762 2.3086 1.8401 0.2029 1.2227 0.4615 0.7864 1.0015 2.2890 0.5619 1.3229 0.2889 0.7135 0.9322 0.5784 0.7214 1.1722 3.1259 1.3499 0.2176 1.3234 1.2443 0.9985 1.6128 1.2290 0.8561 1.3698 2.0965 0.5409 0.3938 0.4640 0.7938 0.8458 1.5474 1.0986 1.1317 1.4422 1.8320 1.0800 0.5441 0.5727 0.6932 1.3553 0.7992 2.8398 0.4578 0.4905 3.0141 0.5814 0.5627 1.2653 0.8759 0.9742 0.6144 1.0402 0.5355 0.7975 1.5665 0.6353 0.4927 0.6591 1.0258 1.5979 0.8126 1.8492 1.1003 3.1781 2.5296 2.1270 tetradecanedioate (C14) 1.4858 1.9320 4.8584 2.0723 0.8214 2.8431 0.6227 0.9070 1.1305 1.2540 0.9438 1.2114 0.5254 0.5956 0.9092 0.9123 0.7725 1.1277 1.2212 0.9358 0.9709 1.0942 1.0291 0.9226 1.1427 1.0868 0.5942 1.3297 1.3272 0.5894 0.6470 0.4836 0.9207 1.1240 1.0441 0.8742 1.4322 1.5530 2.0443 1.0407 1.5513 0.9588 1.6482 2.1183 1.0325 2.2679 0.7164 0.5065 2.3868 0.8926 0.4816 0.5520 0.9552 0.9675 0.2966 0.7007 0.3416 0.4635 0.7011 0.5694 0.5793 0.6765 0.8435 2.1649 2.3050 1.9594 1.3879 4.4209 1.8003 1.0589 theobromine 3.2798 0.0318 1.0654 0.0531 6.5954 0.0108 0.4371 0.0130 0.7898 0.0133 3.2762 1.2560 1.0289 0.0108 4.6981 0.0513 1.7772 0.0108 0.9711 0.0108 1.8960 1.6897 6.8188 0.0108 1.9858 0.3334 0.4116 0.0108 0.0597 0.1793 3.8948 0.0108 0.4512 0.0108 1.2839 0.0108 3.8714 0.1049 0.9598 0.0108 0.8243 0.0108 2.9443 1.2681 9.8521 0.0108 8.1854 0.0108 9.0882 0.5404 0.7812 0.5342 0.3081 0.0696 2.9216 0.0108 1.7580 0.0183 0.1017 0.0108 1.6837 0.4024 1.6468 0.0108 0.5609 3.1341 0.6139 1.4278 1.0402 0.0108 theophylline 2.3388 0.1786 0.2854 0.1234 0.9501 0.0211 1.1609 0.0211 0.0979 0.1390 3.1982 5.6898 8.5044 0.1571 6.9794 0.0211 3.3671 0.1720 0.1347 0.0211 0.6426 0.2210 5.5453 0.0211 5.9105 1.0000 1.4871 0.0211 0.0211 0.0211 1.2509 0.0211 0.0211 0.0507 1.2070 0.0211 2.1708 0.3469 0.0803 0.0211 2.1871 0.0211 2.6427 3.1737 1.3373 0.0211 2.1550 0.0211 5.7700 1.2138 3.0063 1.5147 0.3288 0.0211 0.7862 0.0211 0.4432 0.1263 0.2791 0.0211 0.1309 0.0378 0.0784 0.0211 0.3042 0.4027 2.3673 4.2360 2.6226 0.0211 thioproline 1.0828 1.1056 0.8819 0.7943 1.1259 1.3434 0.8992 0.7048 0.8037 0.9212 1.0968 1.1879 0.8410 0.8924 1.2592 1.2594 0.9424 1.1738 0.8415 0.9279 1.0600 0.9608 0.9788 1.0924 1.3683 1.1415 0.9883 1.3325 1.0117 0.9104 0.9812 0.9424 0.9678 1.1224 1.3306 1.3641 0.8364 0.7859 0.8180 1.1552 1.1467 1.3394 1.3126 1.4213 0.7785 0.9542 0.5962 0.7343 0.8409 0.9863 0.9802 0.8376 0.8372 0.9851 1.0248 1.1538 1.1090 1.1514 0.9698 0.9769 1.3323 1.3673 1.0817 1.0254 1.0137 0.8981 1.1934 1.1724 0.9189 1.1213 threonate 0.1712 0.2008 0.8102 0.8046 1.1912 1.4006 1.0632 0.6266 1.0713 1.0452 0.8369 0.9165 0.8337 1.0335 1.0177 1.3303 1.2610 0.9813 0.9489 1.3621 0.8668 1.3007 1.0529 0.8751 1.2150 1.2537 0.9787 0.1785 0.8531 0.9576 1.1150 1.1412 1.1809 1.4838 0.7376 0.9823 0.7426 0.9363 1.3008 1.2554 1.1524 1.0858 0.9337 1.0076 1.0099 0.8127 0.8444 0.7028 0.5754 0.8736 0.6252 0.6745 0.8412 0.7714 0.7267 1.0764 0.9927 1.0969 0.8077 1.1793 1.3299 1.2550 0.9152 1.2019 1.0273 0.6928 1.0795 1.3968 1.0073 1.2865 threonine 1.1713 0.8742 0.9040 0.7789 0.8460 0.9651 1.1218 1.0034 1.0080 0.9916 1.0539 0.8274 1.1981 1.1139 0.9966 0.9273 0.9669 0.8703 1.0394 0.8436 1.4028 0.6370 0.8147 1.0879 1.2103 0.6941 1.4364 1.0548 1.0829 0.5343 0.9226 0.8447 1.2518 1.0110 1.2028 1.1850 1.3346 1.2085 0.6961 0.9408 1.0404 0.9046 0.9999 0.7293 0.9479 0.9073 1.1388 1.1826 0.9557 0.9801 1.5519 1.0410 0.8036 0.9667 1.2499 1.0255 1.2145 0.9490 1.3820 0.8847 1.6980 0.9383 1.1514 1.0116 1.0656 1.0959 0.9089 0.6033 1.0001 0.7867 thymol sulfate 0.7149 1.4600 0.0174 0.0338 0.0174 1.3196 1.2041 0.4942 0.2249 2.5922 0.3270 0.6659 0.0296 1.0109 0.0313 1.5385 0.3772 2.6129 0.4151 2.1038 0.1020 1.1433 1.8546 1.8450 0.1517 1.2041 0.0174 0.8990 1.2581 2.2106 0.3066 1.5347 0.2398 1.8295 0.9891 2.7903 0.5965 2.8019 0.1185 1.4493 0.0313 2.1201 1.2350 4.3399 3.9042 1.3549 0.3400 0.4437 0.7087 1.3018 1.1725 1.2402 0.6320 0.5551 0.3563 1.2844 9.2181 1.1375 9.8445 8.4899 0.6617 0.8625 0.0897 1.1729 0.1681 2.2771 0.2606 0.0671 0.6708 0.3253 thyroxine 0.9732 0.8972 1.1430 0.9841 0.4682 1.1311 1.0149 0.9095 1.6610 1.8581 1.0848 1.1445 1.5500 1.4831 0.9374 0.9469 1.6166 1.5700 0.9324 0.9851 0.7592 0.9704 1.1304 1.2025 1.0305 0.8528 1.0708 0.8776 0.6144 0.9588 0.9021 0.9016 1.1314 1.0676 1.2155 0.7768 1.4949 1.3872 0.8313 0.8648 0.8370 0.9984 0.7292 0.8316 0.9995 0.9453 1.2422 1.3656 1.5119 1.3423 1.2020 1.4409 0.7251 0.8255 0.6606 0.7506 0.8905 0.8627 1.0630 1.0005 0.9068 0.8317 1.0122 1.2207 1.3142 1.2311 0.8147 1.4599 1.3592 1.2089 tiglyl carnitine (C5) 1.7894 1.4265 1.0959 0.7315 0.7881 1.0857 0.6111 0.5353 0.6749 0.2556 0.8996 0.9863 1.0027 1.0143 2.3117 0.9591 1.4483 1.0337 1.4235 0.9878 1.0413 1.0446 1.7986 0.9234 1.2179 0.7504 1.8846 1.1454 0.4600 0.4659 0.9973 0.8034 2.2996 1.4690 0.6946 0.7892 1.0584 0.7107 0.9293 0.9694 0.9046 0.9261 1.0618 0.7211 1.1090 1.0306 0.7692 0.4506 1.8102 0.6556 1.6832 1.1797 2.5397 1.1203 1.0899 0.8539 1.8700 0.9547 0.7704 0.7500 1.0542 0.7895 0.9558 1.1957 1.1499 0.6180 1.3308 1.5251 1.4207 0.9385 trans-2-hexenoylglycine 0.2301 1.4395 1.2290 0.8158 0.4407 4.2959 0.2301 0.9285 0.8776 1.0592 0.7231 1.7730 0.2301 0.6774 0.8543 0.2301 0.2301 0.2301 1.4699 1.0996 0.2301 0.7775 1.5194 1.1671 0.5433 0.6486 0.2301 0.5533 1.6348 3.5153 0.2301 0.6353 1.0000 1.2467 1.1906 0.4844 0.9766 1.2612 1.2491 1.4072 0.5959 0.9121 0.6899 1.2618 0.9837 2.6154 0.2301 0.2375 1.4624 0.6916 0.5632 0.4938 2.0320 1.5997 0.2301 0.6106 0.3799 0.4470 1.7227 1.1781 0.3546 0.5075 1.1579 2.7316 0.2301 1.0898 1.0163 2.6809 1.4623 0.7266 trans-3,4-methyleneheptanoate 0.5371 1.6415 1.6631 3.1826 0.1763 1.6676 0.1763 0.1763 0.7508 3.1727 0.5140 0.4816 1.2905 1.7644 2.6323 0.3167 1.6377 0.7128 1.7484 0.8523 0.4077 0.4134 1.0000 2.1767 0.1763 1.9021 0.4637 0.2703 0.1763 1.1481 0.2696 0.3613 0.1763 0.5316 3.9705 1.2464 1.1276 1.0355 1.0000 1.0973 0.5961 0.1776 0.3487 0.4274 1.0236 1.0382 0.4869 0.4145 0.8080 0.6070 1.3121 1.0328 2.5833 2.2802 0.8724 2.4293 0.9840 0.7465 1.3719 0.6958 2.4394 1.1718 0.1763 1.9812 0.7280 1.8402 0.5358 0.8981 1.6588 0.6391 tricosanoyl sphingomyelin (d18:1/23:0)* 1.2873 1.1620 0.7405 0.7490 1.0018 0.9935 0.9022 0.9544 0.9345 0.8687 0.8822 0.9709 1.3877 1.3020 0.8544 0.8839 1.2866 1.1646 0.6387 0.7391 0.9331 1.0303 1.3601 1.3226 1.0056 1.0345 1.0686 0.9526 0.8904 0.8433 1.0161 0.9982 1.0453 1.1671 1.0690 1.2748 1.1989 0.9972 0.6339 0.6765 1.1140 1.0099 1.0654 1.0028 1.2693 1.1102 1.1995 1.2642 1.1088 0.8305 1.3100 1.2969 0.8215 0.6812 0.6588 0.7484 1.5112 1.3239 0.9381 0.8506 0.7406 0.7316 0.7914 0.8836 1.1934 1.2927 0.6128 0.5580 1.0885 0.8393 tridecenedioate (C13:1-DC)* 1.8402 2.1573 3.6982 1.8431 0.6121 1.8091 0.6749 0.8887 1.3412 1.1695 1.2795 2.0434 0.2035 0.7721 1.4537 0.7703 0.8266 1.1590 1.4676 0.9208 0.6239 1.3907 1.4519 0.9005 0.7873 0.6220 2.8936 3.3460 0.8614 0.4711 0.7963 0.4222 1.1978 1.0792 0.5221 0.5658 1.1316 0.9577 0.9494 0.8339 0.7945 1.0251 2.1131 1.4469 1.8428 2.7105 0.6924 0.3320 1.0441 0.4630 0.9132 0.5888 1.9211 1.4067 1.6472 1.4236 0.4192 0.3175 0.5914 0.4614 1.2741 0.9749 1.1802 1.5987 0.5498 0.5487 1.2778 1.4183 1.4011 0.8112 trigonelline (N'-methylnicotinate) 0.2007 0.9887 0.0840 0.8547 1.0113 1.3103 0.6336 0.2231 0.2331 2.3492 0.3973 1.6428 6.3602 1.3513 2.3632 2.6655 0.3661 1.4340 1.0928 3.1804 0.8190 1.7575 1.7808 1.6117 0.4729 0.6460 0.1852 0.9720 0.1692 1.2322 0.4895 0.9730 1.1378 1.4297 0.4865 1.9767 2.3475 2.6626 1.1869 1.9792 1.5372 1.1206 2.8665 4.3271 0.5894 0.8115 0.6122 0.9802 4.0671 2.4963 1.1978 1.4915 0.1083 0.3026 0.4839 1.0679 0.1753 0.6206 0.0986 0.8650 0.2796 0.6655 0.4231 0.7591 0.6489 1.0877 0.5597 1.0198 1.7688 1.7268 trimethylamine N-oxide 2.3117 1.1466 0.8937 0.9868 0.8655 1.1111 0.8003 0.3652 0.4996 0.2273 1.0102 0.9300 1.6949 1.0685 2.4246 1.0241 1.1518 1.0809 1.3837 1.2131 0.9898 1.0575 1.3350 0.8736 1.3685 0.9619 1.3570 0.9580 0.6976 0.3985 0.8210 0.9799 1.2200 1.1800 0.6292 0.8242 3.4225 1.1011 1.4114 1.4661 1.2277 0.9951 2.8552 0.6801 1.5928 1.4969 0.5802 0.6646 1.2257 0.8418 0.8856 0.7396 1.5811 1.0049 1.6357 0.7436 1.1426 0.3658 0.9346 0.9442 2.1197 1.0281 2.4569 0.8950 0.6450 0.8460 1.1185 0.7857 0.9147 0.7941 tryptophan 0.9951 0.7960 0.7866 0.9624 0.9967 0.8491 1.0828 0.8395 0.9116 0.7234 1.0617 1.0032 1.1092 1.0627 1.1696 1.1647 1.0226 0.9968 0.8825 1.0157 1.0201 1.0098 0.9256 0.9808 1.2740 1.1227 1.0352 0.8514 0.6675 0.7782 1.0928 0.9464 0.7603 1.0251 1.0325 1.0308 0.9966 0.9374 0.8864 1.0428 1.0687 1.2008 1.0856 1.0632 1.1273 0.9011 1.1483 1.1525 0.9618 1.1486 0.9235 1.0444 0.9708 0.7439 0.4957 0.9110 1.1518 0.9757 1.1266 1.1055 1.0034 0.9936 0.7647 0.7744 1.2695 1.0420 1.0553 0.8321 0.9349 0.9796 tryptophan betaine 0.3699 0.8850 0.9338 1.3884 1.7934 1.8804 0.0102 0.2457 0.0265 0.5735 0.7539 1.0575 3.0154 3.1179 2.3194 2.8680 1.0830 1.3091 7.2703 6.4688 1.2555 1.3307 1.5620 1.8849 0.6381 1.0508 0.2514 0.5546 0.3627 0.4816 0.4472 0.7317 0.9784 1.0216 0.2144 0.5642 0.8900 1.1861 5.2848 5.9406 2.9502 3.1535 6.5233 6.0697 3.7374 3.5312 4.9625 4.9143 0.7383 0.8970 0.0767 0.7869 0.1512 0.3917 0.2511 1.1519 0.6439 1.1030 0.1809 0.7855 0.1183 0.3322 0.5822 0.8773 0.6394 0.8846 3.5458 3.7233 4.7171 4.6229 tyramine O-sulfate 0.4439 0.9321 1.6497 0.6588 1.4196 0.3147 6.3002 0.3147 2.4896 0.3147 0.7641 0.3147 3.5063 0.6017 0.8402 0.6821 0.6093 0.3147 0.5160 0.3342 1.9998 0.5694 1.3520 0.3147 1.3379 0.3147 1.3850 0.3147 2.4542 3.5276 0.3147 0.3147 1.0679 0.3147 0.4505 0.3147 2.3319 1.2658 0.8142 1.0568 1.4484 0.5461 1.6674 0.3147 1.8550 1.2205 0.8834 0.5123 0.9847 0.8378 1.7553 0.6998 2.6282 1.3584 5.7462 1.9248 0.6744 0.5264 1.3895 0.7296 0.7384 0.5774 0.8207 0.6276 1.0153 13.4854 1.3939 2.3990 0.7475 0.5148 tyrosine 1.1535 0.6965 0.5926 0.9074 0.9027 1.0113 1.4807 1.2276 0.6459 0.8946 1.2655 0.9833 0.9261 0.6904 1.2325 1.1127 0.9729 0.8667 0.8027 1.0025 1.1033 0.8655 1.1799 1.3867 1.3665 0.9975 1.4432 1.0371 0.7973 0.7953 1.1000 1.3445 0.9867 0.9382 1.0264 1.0821 1.0223 0.8633 0.7861 0.9294 1.6117 1.1133 0.7581 0.6831 1.2943 0.9932 1.0154 0.8652 0.5733 0.7319 1.2582 1.2127 1.1160 1.0068 1.4023 1.1663 1.3647 1.3434 1.2103 0.9801 1.2649 0.9638 1.0711 1.1564 0.8409 0.6215 0.9462 0.8577 0.8807 0.6733 umbelliferone sulfate 1.1453 0.2625 0.1544 0.1544 4.2242 0.1544 0.3482 1.3174 0.1544 0.1544 0.1544 0.1544 10.7880 0.1544 0.1544 0.1544 0.5768 0.7829 0.3333 0.3777 0.2241 0.1544 0.1544 0.1544 2.5266 1.4572 0.4882 0.8849 0.2668 0.8052 0.1544 1.1151 3.3299 1.3008 2.8842 2.7592 0.2159 0.2186 0.5340 0.3892 0.1544 0.4293 1.1199 11.9993 0.4096 0.1544 0.1544 0.1544 0.1544 0.7838 8.9130 4.5303 1.3511 0.9203 0.1875 0.7541 0.7201 1.0797 6.4780 2.2665 16.6613 1.6863 4.4122 2.0506 0.1544 0.1544 0.1968 0.2278 1.1694 7.0626 uracil 1.0603 0.7554 0.8566 1.0794 1.0801 0.8357 0.2195 0.7614 1.1770 0.5956 1.1241 1.2065 1.1081 0.7624 1.2611 1.4309 1.0867 0.2195 0.9895 1.0842 0.8638 1.0105 1.4307 0.9567 0.9591 0.2195 0.9339 0.7861 0.8259 1.3108 1.1748 1.1139 0.9801 0.8229 0.7952 1.1741 0.8563 0.2195 1.0691 0.8186 0.8135 1.0912 0.9187 0.9008 0.9295 1.0565 1.0865 1.2675 1.3487 1.1642 0.9884 0.7303 1.1465 0.9022 0.8428 0.7745 1.3158 1.1346 1.1857 1.0139 1.3728 1.0116 0.8486 1.1610 0.7218 0.9636 0.7109 0.2195 1.2450 0.9112 urate 1.0887 1.4101 0.9818 1.0495 0.7557 0.9758 1.1431 0.9804 0.6209 0.8318 1.1090 1.2652 0.9188 0.8750 1.1188 0.9235 1.1585 1.1411 1.0301 0.9828 0.8630 1.0172 1.5164 1.0879 0.8565 0.8192 0.9780 0.8556 1.0177 1.0670 1.0304 0.8930 0.7954 0.8597 1.5393 1.3061 0.9892 0.8725 1.1287 1.1103 1.1425 1.0093 1.3068 1.0510 1.0380 0.9188 0.9137 0.8013 1.1298 0.9838 1.1466 0.9255 1.1915 0.8520 0.9954 1.0046 1.0236 0.9560 0.7393 0.9753 0.5943 0.6109 1.0462 1.2092 1.0241 0.9016 1.0728 1.0367 0.9264 0.6981 urea 1.3327 0.7784 0.6226 0.7942 0.8567 0.9282 0.8152 0.4698 1.1410 0.6508 1.2873 1.3880 1.0681 0.8902 1.4324 1.0059 0.9941 0.7231 1.1202 1.1484 1.1320 1.0876 1.2239 0.8484 0.8748 0.7273 1.0134 0.5872 0.5946 0.6182 1.2549 1.1633 1.5111 1.1300 0.5664 1.1113 1.0189 0.5715 0.9420 1.1939 0.9503 0.8490 1.6321 1.1201 0.7790 0.8800 1.2679 0.9114 1.4332 1.0436 0.9811 0.7653 1.9391 1.1052 1.1243 1.1346 1.1353 0.9560 1.1074 1.5877 1.1288 0.7316 0.7225 1.0404 1.1131 0.5945 0.9284 0.6376 0.7627 0.8796 uridine 1.1585 1.0090 1.2948 1.0827 0.8932 1.0885 0.7352 0.7098 0.7011 0.8733 0.9365 0.9583 0.6297 0.7962 1.3210 1.1572 0.7547 0.7298 1.1210 1.2416 0.7284 1.2604 1.0997 1.0469 0.9590 0.9441 1.2317 1.1795 0.7085 1.0137 1.1372 1.0580 0.9022 0.9910 0.8197 1.4357 1.0630 0.7480 1.2618 1.4389 0.6770 1.0363 1.0792 1.1460 1.1653 0.9882 1.2196 1.0065 1.1905 0.9641 0.9721 0.9702 1.1732 0.7986 1.1049 1.1345 1.1869 0.9149 0.9264 0.9433 1.0505 0.9050 0.9881 1.0123 0.7767 0.9058 0.9935 0.7651 1.2743 0.9527 ursodeoxycholate 1.3850 0.9978 0.3465 0.5139 0.7761 0.4827 1.3954 0.9767 1.0000 0.1880 1.6357 0.6798 0.7734 1.4150 0.2142 3.3587 2.5915 3.0398 1.3608 1.1065 1.6706 0.9729 0.3365 0.0624 1.6440 0.4244 0.2628 0.4155 0.7073 0.3474 1.2969 3.6279 1.9799 1.8014 1.4543 3.9020 0.0624 0.0624 0.3363 0.0624 2.7114 0.8669 1.1862 1.7541 1.9616 3.9037 4.9303 0.0624 0.0624 1.6998 0.8676 0.3531 6.1121 0.0624 4.7735 0.0624 2.6627 1.1324 0.6334 0.3369 1.1958 0.2183 0.2981 0.0624 3.1267 0.0624 0.6109 0.4212 0.7128 0.4968 ursodeoxycholate sulfate (1) 0.4607 0.7438 0.2261 0.2261 0.7523 0.9875 5.0207 5.9913 0.2261 0.2261 0.8119 0.4723 1.8042 1.5792 1.2737 2.3108 1.3340 0.7286 1.0663 0.7462 0.2261 0.2317 0.2261 0.2261 1.0219 0.2261 0.4216 1.0647 1.1659 0.4039 1.8343 1.8101 0.7519 0.4072 0.3135 1.0125 0.5325 0.4397 1.6534 0.6666 0.8238 1.3851 0.7755 1.3390 3.2745 2.3960 3.8452 5.2247 0.9114 2.9517 0.7554 0.6809 0.2261 0.2261 4.9023 0.9254 2.1652 1.1624 0.6106 0.7058 1.3018 0.4399 0.4272 0.2261 2.4641 9.3068 0.2261 0.2596 1.8823 1.0000 valerate (5:0) 0.6204 1.0750 1.4325 0.9792 1.0112 0.9888 0.7454 1.3342 0.4427 1.0589 0.9861 0.6658 1.0804 1.5216 1.2900 0.7415 1.0822 0.6560 0.9386 0.6905 1.0126 0.6329 0.7276 1.0435 0.9602 0.7078 4.6790 0.9373 1.4960 0.9260 1.0407 0.5792 3.1804 1.1243 1.4691 1.1020 1.0935 0.3976 1.4208 0.5822 1.2417 2.5547 1.0640 1.2536 0.8872 0.3768 1.2741 1.0490 0.8952 1.4369 0.9510 0.2844 0.7501 1.1463 1.2474 0.7810 0.7079 0.3354 3.2103 2.0748 1.6686 0.4365 0.9267 0.7560 1.2191 0.8876 0.8777 1.2772 1.0991 0.8167 valine 1.4866 1.0214 0.8995 1.0889 0.7841 0.8788 1.2527 0.8888 1.0374 0.8390 1.5150 1.0151 0.8004 0.8001 1.0757 0.8012 1.1943 1.0019 0.9981 0.9215 1.2034 1.1091 0.8973 0.9361 1.0960 0.8126 1.3010 0.9692 0.9153 0.9013 1.0172 0.9816 1.3861 1.0614 0.9457 1.1832 1.2086 0.8072 0.8429 0.9672 1.4670 1.0701 1.1346 0.9323 1.1763 1.0349 0.9349 0.9563 1.3143 0.9247 0.8836 0.9298 1.2796 0.8557 1.0980 1.0604 1.0880 1.0245 1.0428 0.8881 1.1628 0.9407 0.9766 0.9168 1.1840 0.8546 1.0212 0.8159 1.1623 0.9788 vanillactate 0.9740 1.6538 0.6626 0.7740 1.4246 1.1179 0.5156 0.5156 0.5156 0.5156 0.9047 0.6249 0.7469 0.5156 0.6682 0.5156 1.4784 0.5156 1.3448 1.0306 0.5848 0.7593 1.2023 0.8302 0.5156 0.5156 1.0408 1.3163 1.2316 2.0251 1.5240 1.0157 0.8345 0.9843 0.5156 0.9601 1.1638 1.3175 1.3342 1.0282 0.8941 0.6414 0.9904 0.8377 0.9352 0.9707 0.8475 0.9243 0.7790 0.8414 1.0096 1.2148 2.4634 2.0317 1.5362 1.6705 0.5156 0.7401 0.9822 0.9670 0.9650 0.7689 1.2993 1.5382 1.3079 1.0977 0.9128 1.3150 1.4745 1.5611 vanillylmandelate (VMA) 0.8292 0.8741 0.8727 0.9618 1.9334 1.9420 0.4499 0.5073 0.7436 0.8166 1.2690 1.4267 0.8117 0.7349 0.9648 0.8242 1.0052 0.9991 1.3602 1.4005 0.8040 0.8272 1.2679 1.0329 1.0109 0.8599 1.2354 1.4245 1.3511 5.4207 0.9482 0.8497 1.0264 1.1113 1.0009 1.0911 0.8750 0.8554 1.6216 1.6085 0.8860 0.8628 1.1802 1.1104 0.9921 1.0828 0.8106 1.0676 0.8644 0.9452 1.0734 1.2113 1.6247 1.3213 1.7020 1.6032 0.7063 0.6015 1.0079 0.8856 1.0417 1.1160 0.7901 0.8613 0.9345 0.8806 0.8439 0.8503 1.0253 1.2733 xanthine 1.2296 0.7140 1.2042 0.9957 1.1028 1.5068 0.9613 1.3565 0.8999 0.9175 1.1341 1.1056 0.5947 0.6162 1.0043 0.7185 1.2506 0.8284 0.6771 0.7441 0.5872 0.5695 1.4910 1.4436 0.9798 0.8361 1.4713 1.4921 1.2358 1.2179 1.6531 0.9880 0.9688 1.3449 0.6552 1.1244 0.9907 0.6017 0.9158 1.0298 0.4573 1.0793 0.9467 1.1268 1.5328 1.4040 0.8467 1.0093 0.9772 0.8848 1.1606 1.5505 0.7737 0.7905 0.6288 1.1893 1.3586 1.3580 0.9814 1.1625 1.2081 1.2041 1.1920 1.6138 0.8566 0.9855 0.9775 0.8513 1.0668 0.9231 xanthurenate 1.7920 0.3698 0.3698 0.3698 2.6012 0.5926 1.8411 0.3698 0.9236 0.4093 0.3698 0.4456 3.9376 1.0764 0.5489 0.3698 1.5018 0.3698 0.3698 0.6093 1.6216 0.5434 0.8915 0.4114 0.3698 0.3698 1.2852 0.3698 0.3698 0.3698 3.0937 0.3698 1.3900 0.3698 0.3698 0.5624 1.8261 0.3698 0.8583 0.9589 0.9683 0.6988 0.9648 1.0000 1.7409 0.6358 5.6888 1.3363 2.3180 0.6517 1.6744 0.7579 2.2071 0.9178 1.0977 0.6212 1.2962 0.5609 0.3698 1.0231 1.1141 0.3698 0.4021 0.3698 1.0324 0.4845 1.8597 1.7169 0.6178 1.3515 ximenoylcarnitine (C26:1)* 1.2417 1.0273 0.5142 0.9332 1.0429 1.0122 0.7101 1.0884 0.6621 0.6236 1.3407 2.1340 0.7608 0.8159 0.9455 1.0280 1.3947 1.6780 0.8260 0.9728 1.2036 1.2110 1.5912 1.9120 1.6319 1.1351 0.5108 0.6083 0.7628 0.7288 0.8642 1.0442 0.9878 1.1953 0.8386 0.8078 0.6538 0.9043 0.7705 0.7933 1.4897 1.5743 1.1945 1.5577 1.6390 1.0677 1.3612 1.1230 1.1046 1.2409 0.9936 1.0251 0.6192 0.5183 0.4735 0.5874 1.3775 1.1267 1.0515 0.7332 0.9738 0.8865 0.5477 1.0064 0.7316 1.1721 0.6572 0.5835 1.1242 0.9052 xylose 1.0312 0.9023 0.7300 1.0129 0.3642 0.9871 0.5454 0.3642 0.3642 0.3642 0.3642 0.8975 1.2828 1.2157 0.7146 0.3642 0.9614 1.2248 0.9787 1.2865 0.8778 1.7473 1.1564 1.1644 0.3642 0.7172 1.0685 0.3642 1.2084 0.7868 1.1466 0.6755 0.6534 0.3642 1.0704 1.1147 0.3642 0.3642 0.3642 0.3642 1.6269 0.3642 0.8042 0.5892 0.3642 0.3642 0.3642 0.3642 1.0000 0.3642 0.3642 0.9670 0.3642 0.3642 0.3642 0.3642 0.3642 1.7852 0.3642 1.1048 1.4379 0.3642 0.3642 0.3642 0.3642 0.5806 0.3642 2.6155 0.7624 0.3642 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name SUPER_PATHWAY SUB_PATHWAY COMP_ID PLATFORM CHEMICAL_ID RI MASS PUBCHEM CAS KEGG HMDB (12 or 13)-methylmyristate (a15:0 or i15:0) Lipid Fatty Acid, Branched 38293 LC/MS Neg 100002344 5499 241.2173 151014 2485-71-4 (14 or 15)-methylpalmitate (a17:0 or i17:0) Lipid Fatty Acid, Branched 38768 LC/MS Neg 100002945 5695 269.2487 . (16 or 17)-methylstearate (a19:0 or i19:0) Lipid Fatty Acid, Branched 38296 LC/MS Neg 100002356 5993 297.2799 3083779 2724-59-6 HMDB37397 (N(1) + N(8))-acetylspermidine Amino Acid Polyamine Metabolism 57814 LC/MS Pos Early 100016038 3080 188.1757 . (R)-3-hydroxybutyrylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 43264 LC/MS Pos Early 100003926 2400 248.1493 53481617 HMDB13127 (S)-3-hydroxybutyrylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 52984 LC/MS Pos Early 100009271 2340 248.1493 . 1-(1-enyl-oleoyl)-GPE (P-18:1)* Lipid Lysoplasmalogen 44621 LC/MS Pos Late 100005372 1566 464.3136 . 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)* Lipid Plasmalogen 52689 LC/MS Pos Late 100009014 2154 766.5745 . HMDB11220 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)* Lipid Plasmalogen 52673 LC/MS Pos Late 100009002 2270 724.5276 . HMDB11352 1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)* Lipid Plasmalogen 52682 LC/MS Pos Late 100009009 2226 742.5745 . HMDB11211 1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)* Lipid Plasmalogen 52677 LC/MS Pos Late 100009069 2351 700.5276 . HMDB11343 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* Lipid Plasmalogen 52478 LC/MS Pos Late 100009007 2443 744.5902 . 1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)* Lipid Plasmalogen 52477 LC/MS Pos Late 100009005 2600 702.5432 . HMDB11342 1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)* Lipid Plasmalogen 52713 LC/MS Pos Late 100009160 2218 716.5589 . HMDB11207 1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)* Lipid Plasmalogen 52716 LC/MS Pos Late 100009162 2454 718.5745 11146967 HMDB11206 1-(1-enyl-palmitoyl)-GPC (P-16:0)* Lipid Lysoplasmalogen 52474 LC/MS Pos Late 100002875 1547 480.3449 10917802 HMDB10407 1-(1-enyl-palmitoyl)-GPE (P-16:0)* Lipid Lysoplasmalogen 39270 LC/MS Pos Late 100003000 1558 438.2979 . 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)* Lipid Plasmalogen 52475 LC/MS Pos Late 100008999 2511 752.5589 9547058 HMDB05779 1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)* Lipid Plasmalogen 52748 LC/MS Pos Late 100009225 2633 728.5589 . HMDB11376 1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1) Lipid Plasmalogen 52614 LC/MS Pos Late 100008919 2950 730.5745 . 144371-68-6 HMDB11375 1-(1-enyl-stearoyl)-GPE (P-18:0)* Lipid Lysoplasmalogen 39271 LC/MS Pos Late 100003001 1649 466.3292 . 1,2,3-benzenetriol sulfate (2) Xenobiotics Chemical 48762 LC/MS Neg 100006374 1709 204.9812 . 1,2-dilinoleoyl-GPC (18:2/18:2) Lipid Phosphatidylcholine (PC) 52603 LC/MS Pos Late 100008903 2006 782.5694 5288075 998-06-1 HMDB08138 1,2-dipalmitoyl-GPC (16:0/16:0) Lipid Phosphatidylcholine (PC) 19130 LC/MS Pos Late 100000657 2365 734.5694 452110 63-89-8 HMDB00564 1,5-anhydroglucitol (1,5-AG) Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 20675 LC/MS Neg 100000580 802 163.0612 64960 154-58-5 C07326 HMDB02712 1,7-dimethylurate Xenobiotics Xanthine Metabolism 34400 LC/MS Neg 100001399 1578.6 195.0524 91611 33868-03-0 C16356 HMDB11103 10-heptadecenoate (17:1n7) Lipid Long Chain Monounsaturated Fatty Acid 33971 LC/MS Neg 100001278 5555 267.233 5312435 29743-97-3 HMDB60038 10-nonadecenoate (19:1n9) Lipid Long Chain Monounsaturated Fatty Acid 33972 LC/MS Neg 100001277 5780 295.2643 5312513 73033-09-7 HMDB13622 10-undecenoate (11:1n1) Lipid Medium Chain Fatty Acid 32497 LC/MS Neg 100001197 5085.8 183.1391 14891 1333-28-4 C13910 HMDB33724 12,13-DiHOME Lipid Fatty Acid, Dihydroxy 38395 LC/MS Neg 62 5137 313.2384 10236635 263399-35-5 C14829 HMDB04705 13-HODE + 9-HODE Lipid Fatty Acid, Monohydroxy 37752 LC/MS Neg 100002196 5275 295.2283 . 16a-hydroxy DHEA 3-sulfate Lipid Androgenic Steroids 38168 LC/MS Neg 100002126 4240 383.1534 . 17alpha-hydroxypregnenolone 3-sulfate Lipid Pregnenolone Steroids 37482 LC/MS Neg 100002128 4800 411.1847 152971 28901-70-4 HMDB00416 1-arachidonoyl-GPC* (20:4)* Lipid Lysophospholipid 33228 LC/MS Pos Late 100001551 1460 544.3398 . C05208 HMDB10395 1-arachidonoyl-GPE (20:4n6)* Lipid Lysophospholipid 35186 LC/MS Pos Late 100001571 1470 502.2928 42607465 HMDB11517 1-arachidonoyl-GPI* (20:4)* Lipid Lysophospholipid 34214 LC/MS Neg 100001654 5482 619.2889 . HMDB61690 1-carboxyethylphenylalanine Amino Acid Phenylalanine Metabolism 62566 LC/MS Neg 100020419 2844 236.0928 . 1-carboxyethylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 62562 LC/MS Neg 100020423 2008 188.0928 . 1-dihomo-linolenylglycerol (20:3) Lipid Monoacylglycerol 48341 LC/MS Neg 100006121 6400 305.2486 . 1-linolenoyl-GPC (18:3)* Lipid Lysophospholipid 45951 LC/MS Pos Late 100005350 1410 518.3241 . HMDB10388 1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)* Lipid Phosphatidylcholine (PC) 52710 LC/MS Pos Late 100009131 1969 806.5694 . HMDB08147 1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)* Lipid Phosphatidylcholine (PC) 53176 LC/MS Pos Late 100009343 1939 780.5538 . HMDB08141 1-linoleoylglycerol (18:2) Lipid Monoacylglycerol 27447 LC/MS Neg 100001040 6477 279.2329 5283469 2277-28-3 1-linoleoyl-GPC (18:2) Lipid Lysophospholipid 34419 LC/MS Pos Late 100001395 1465 520.3398 11988421 C04100 HMDB10386 1-linoleoyl-GPE (18:2)* Lipid Lysophospholipid 36600 LC/MS Pos Late 100001570 1482 478.2928 52925130 HMDB11507 1-linoleoyl-GPG (18:2)* Lipid Lysophospholipid 54885 LC/MS Neg 100009227 5516 507.2728 . 1-linoleoyl-GPI* (18:2)* Lipid Lysophospholipid 36594 LC/MS Neg 100001778 5494 595.2889 . 1-methyl-4-imidazoleacetate Amino Acid Histidine Metabolism 32350 LC/MS Pos Early 100001208 2064 141.0659 75810 2625-49-2 C05828 HMDB02820 1-methyl-5-imidazoleacetate Amino Acid Histidine Metabolism 62946 LC/MS Pos Early 100002910 1989 141.0659 6451814 4200-48-0 HMDB04988 1-methyladenosine Nucleotide Purine Metabolism, Adenine containing 15650 LC/MS Pos Early 1242 2120 282.1197 27476 15763-06-1 C02494 HMDB03331 1-methylhistidine Amino Acid Histidine Metabolism 30460 LC/MS Pos Early 100001051 2755 170.0924 92105 332-80-9 C01152 HMDB00001 1-methylnicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 27665 LC/MS Pos Early 55 1940 137.0709 457 1005-24-9 C02918 HMDB00699 1-methylurate Xenobiotics Xanthine Metabolism 34395 LC/MS Polar 100001400 1900 181.0367 69726 708-79-2 C16359 HMDB03099 1-methylxanthine Xenobiotics Xanthine Metabolism 34389 LC/MS Neg 100001405 1568.8 165.0418 80220 6136-37-4 C16358 HMDB10738 1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)* Lipid Phosphatidylcholine (PC) 53195 LC/MS Pos Late 100009139 1914 754.5381 . HMDB07883 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) Lipid Phosphatidylcholine (PC) 19258 LC/MS Pos Late 100000672 2147 706.5381 129657 69525-80-0 HMDB07869 1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)* Lipid Phosphatidylcholine (PC) 52697 LC/MS Pos Late 100009130 2011 832.5851 . HMDB08123 1-oleoyl-2-docosahexaenoyl-GPE (18:1/22:6)* Lipid Phosphatidylethanolamine (PE) 53209 LC/MS Pos Late 100009220 2119 790.5381 . 1-oleoylglycerol (18:1) Lipid Monoacylglycerol 21184 LC/MS Neg 100000924 6650 281.2486 5283468 111-03-5 HMDB11567 1-oleoyl-GPC (18:1) Lipid Lysophospholipid 48258 LC/MS Pos Late 100001272 1540 522.3554 16081932 19420-56-5 HMDB02815 1-oleoyl-GPE (18:1) Lipid Lysophospholipid 35628 LC/MS Pos Late 100001569 1554 480.3085 9547071 89576-29-4 HMDB11506 1-oleoyl-GPI (18:1) Lipid Lysophospholipid 36602 LC/MS Neg 100001777 5599 597.3045 . 1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)* Lipid Phosphatidylcholine (PC) 53180 LC/MS Pos Late 100009345 1850 754.5381 . HMDB08008 1-palmitoleoyl-GPC* (16:1)* Lipid Lysophospholipid 33230 LC/MS Pos Late 100001511 1450 494.3241 24779461 HMDB10383 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) Lipid Phosphatidylcholine (PC) 52462 LC/MS Pos Late 100008914 2091 782.5694 10747814 35418-58-7 HMDB07982 1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)* Lipid Phosphatidylethanolamine (PE) 52464 LC/MS Pos Late 100008990 2198 740.5225 9546800 HMDB05323 1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)* Lipid Phosphatidylinositol (PI) 52467 LC/MS Pos Late 100008993 2567 876.5597 . HMDB09789 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) Lipid Phosphatidylcholine (PC) 52610 LC/MS Pos Late 100008915 2023 806.5694 6441886 59403-54-2 HMDB07991 1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)* Lipid Phosphatidylethanolamine (PE) 52465 LC/MS Pos Late 100008991 2119 764.5225 9546799 HMDB05324 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) Lipid Phosphatidylcholine (PC) 42446 LC/MS Pos Late 1537 2160 758.5694 5287971 40811-94-7 HMDB07973 1-palmitoyl-2-linoleoyl-GPE (16:0/18:2) Lipid Phosphatidylethanolamine (PE) 42449 LC/MS Pos Late 100001870 2275 716.5225 9546747 HMDB05322 1-palmitoyl-2-linoleoyl-GPI (16:0/18:2) Lipid Phosphatidylinositol (PI) 52450 LC/MS Polar 1528 910 833.5185 . HMDB09784 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) Lipid Phosphatidylcholine (PC) 52461 LC/MS Pos Late 1539 2358 760.5851 6436017 26853-31-6;26853-31-6 HMDB07972 1-palmitoyl-2-oleoyl-GPE (16:0/18:1) Lipid Phosphatidylethanolamine (PE) 19263 LC/MS Pos Late 1526 2509 718.5381 5283496 26662-94-2 HMDB05320 1-palmitoyl-2-oleoyl-GPI (16:0/18:1)* Lipid Phosphatidylinositol (PI) 52669 LC/MS Polar 100009066 893 835.5342 . HMDB09783 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* Lipid Phosphatidylcholine (PC) 52470 LC/MS Pos Late 100008984 2160 732.5538 . 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) Lipid Phosphatidylcholine (PC) 52616 LC/MS Pos Late 100008921 2653 762.6007 . 59403-51-9 HMDB07970 1-palmitoyl-GPC (16:0) Lipid Lysophospholipid 33955 LC/MS Pos Late 100001263 1525 496.3398 86554 17364-16-8 HMDB10382 1-palmitoyl-GPE (16:0) Lipid Lysophospholipid 35631 LC/MS Pos Late 100001567 1544 454.2928 9547069 53862-35-4 HMDB11503 1-palmitoyl-GPG (16:0)* Lipid Lysophospholipid 45970 LC/MS Neg 100005717 5570 483.2728 3300276 1-palmitoyl-GPI* (16:0) Lipid Lysophospholipid 35305 LC/MS Neg 100001655 5564 571.2889 . HMDB61695 1-ribosyl-imidazoleacetate* Amino Acid Histidine Metabolism 61868 LC/MS Pos Early 100001668 2006 259.0925 5117448 29605-99-0 C05131 HMDB02331 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) Lipid Phosphatidylcholine (PC) 42450 LC/MS Pos Late 100001869 2300 810.6007 16219824 35418-59-8 HMDB08048 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) Lipid Phosphatidylethanolamine (PE) 52447 LC/MS Pos Late 100008977 2424 768.5538 5289133 HMDB09003 1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) Lipid Phosphatidylinositol (PI) 52449 LC/MS Pos Late 100000616 3000 904.591 . 383907-33-3 HMDB09815 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) Lipid Phosphatidylcholine (PC) 52611 LC/MS Pos Late 100008916 2197 834.6013 . 59403-52-0 HMDB08057 1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)* Lipid Phosphatidylethanolamine (PE) 52466 LC/MS Pos Late 100008992 2317 792.5538 9546798 HMDB05334 1-stearoyl-2-linoleoyl-GPC (18:0/18:2)* Lipid Phosphatidylcholine (PC) 52452 LC/MS Pos Late 100008980 2380 786.6007 . 1-stearoyl-2-linoleoyl-GPE (18:0/18:2)* Lipid Phosphatidylethanolamine (PE) 52446 LC/MS Pos Late 100008976 2522 744.5538 9546749 HMDB08994 1-stearoyl-2-linoleoyl-GPI (18:0/18:2) Lipid Phosphatidylinositol (PI) 52468 LC/MS Pos Late 100008994 3185 880.591 . HMDB09809 1-stearoyl-2-oleoyl-GPC (18:0/18:1) Lipid Phosphatidylcholine (PC) 52438 LC/MS Pos Late 100008904 2644 788.6164 . 56421-10-4 HMDB08038 1-stearoyl-2-oleoyl-GPE (18:0/18:1) Lipid Phosphatidylethanolamine (PE) 42448 LC/MS Pos Late 100001856 2858 746.5694 . HMDB08993 1-stearoyl-2-oleoyl-GPG (18:0/18:1) Lipid Phosphatidylglycerol (PG) 52623 LC/MS Polar 100001866 717 775.5495 . 322647-48-3 1-stearoyl-2-oleoyl-GPI (18:0/18:1)* Lipid Phosphatidylinositol (PI) 52726 LC/MS Pos Late 100009181 3711 882.6066 . 1-stearoyl-GPC (18:0) Lipid Lysophospholipid 33961 LC/MS Pos Late 100001271 1606 524.3711 497299 19420-57-6 HMDB10384 1-stearoyl-GPE (18:0) Lipid Lysophospholipid 42398 LC/MS Pos Late 100001461 1626 482.3241 9547068 69747-55-3 HMDB11130 1-stearoyl-GPI (18:0) Lipid Lysophospholipid 19324 LC/MS Neg 100000656 5794 599.3202 . 796963-93-4 HMDB61696 2,3-dihydroxy-2-methylbutyrate Amino Acid Leucine, Isoleucine and Valine Metabolism 57547 LC/MS Neg 100010869 787 133.0506 301941 14868-24-7 HMDB29576 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 62805 LC/MS Neg 100020893 1156 177.0227 . 2,3-dihydroxyisovalerate Xenobiotics Food Component/Plant 38276 LC/MS Polar 100002417 1050 133.0506 677 1756-18-9 C04039 HMDB12141 2,6-dihydroxybenzoic acid Xenobiotics Drug - Topical Agents 63042 LC/MS Neg 100020837 2575 153.0193 9338 303-07-1 HMDB13676 21-hydroxypregnenolone disulfate Lipid Pregnenolone Steroids 46115 LC/MS Neg 100001999 3935 245.0671 134595 1164-98-3 2-acetamidophenol sulfate Xenobiotics Food Component/Plant 48580 LC/MS Neg 100006190 2251 230.0129 181671 40712-60-5 2-aminoadipate Amino Acid Lysine Metabolism 6146 LC/MS Polar 381 3500 160.0615 469 542-32-5;1118-90-7 C00956 HMDB00510 2-aminobutyrate Amino Acid Glutathione Metabolism 42374 LC/MS Pos Early 1128 2059 104.0706 439691 1492-24-6 C02261 HMDB00650 2-aminoheptanoate Lipid Fatty Acid, Amino 43761 LC/MS Pos Early 100004542 3160 146.1176 227939 1115-90-8 2-aminooctanoate Lipid Fatty Acid, Amino 43343 LC/MS Pos Late 100004227 750 160.1332 69522 644-90-6 HMDB00991 2-aminophenol sulfate Xenobiotics Food Component/Plant 43266 LC/MS Neg 100004322 1677 188.0023 181670 HMDB61116 2'-deoxyuridine Nucleotide Pyrimidine Metabolism, Uracil containing 52602 LC/MS Neg 536 1586 227.0673 13712 951-78-0 C00526 HMDB00012 2-hydroxy-3-methylvalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 36746 LC/MS Neg 100001541 1800 131.0714 164623 488-15-3 HMDB00317 2-hydroxyacetaminophen sulfate* Xenobiotics Drug - Analgesics, Anesthetics 33173 LC/MS Neg 100001791 1674 246.0078 86290013 2-hydroxybutyrate/2-hydroxyisobutyrate Amino Acid Glutathione Metabolism 52281 LC/MS Polar 100008928 1258 103.0401 . 2-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 42489 LC/MS Neg 100004089 4840 187.134 21488 5393-81-7 2-hydroxyglutarate Lipid Fatty Acid, Dicarboxylate 37253 LC/MS Pos Early 100002070 958 131.0339 43 40951-21-1 C02630 HMDB0059655 2-hydroxyhippurate (salicylurate) Xenobiotics Benzoate Metabolism 18281 LC/MS Neg 1869 2184 194.0459 10253 487-54-7 C07588 HMDB00840 2-hydroxyibuprofen Xenobiotics Drug - Analgesics, Anesthetics 43330 LC/MS Neg 100004169 3462 221.1183 10443535 51146-55-5 HMDB60920 2-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 22036 LC/MS Neg 100000743 3736.8 159.1027 94180 617-73-2 HMDB02264 2-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 35675 LC/MS Neg 100001579 5511.2 271.2279 92836 764-67-0 HMDB31057 2-hydroxystearate Lipid Fatty Acid, Monohydroxy 17945 LC/MS Neg 1239 5695 299.2592 69417 629-22-1 C03045 2-keto-3-deoxy-gluconate Xenobiotics Food Component/Plant 48141 LC/MS Polar 100005946 1900 177.0405 161227 17510-99-5 C00204 HMDB01353 2-linoleoylglycerol (18:2) Lipid Monoacylglycerol 32506 LC/MS Neg 100000987 6250 279.2329 5365676 3443-82-1 HMDB11538 2-methoxyacetaminophen glucuronide* Xenobiotics Drug - Analgesics, Anesthetics 33161 LC/MS Neg 100001795 1633 356.0987 14367271 2-methoxyacetaminophen sulfate* Xenobiotics Drug - Analgesics, Anesthetics 47031 LC/MS Neg 100001793 1949 260.0234 86290014 2-methylbutyrylcarnitine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 45095 LC/MS Pos Early 100001509 3050 246.17 6426901 31023-25-3 HMDB00378 2-naphthol sulfate Xenobiotics Chemical 62520 LC/MS Neg 100020515 3658 223.0071 74428 2'-O-methylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 57554 LC/MS Pos Early 100010895 2411 258.1085 150971 2140-72-9 2'-O-methyluridine Nucleotide Pyrimidine Metabolism, Uracil containing 57655 LC/MS Neg 100010896 1831 257.0779 102212 2140-76-3 2-oxoarginine* Amino Acid Urea cycle; Arginine and Proline Metabolism 55072 LC/MS Pos Early 100002784 1760 174.0873 558 10/4/3715 C03771 HMDB04225 2-palmitoyl-GPC* (16:0)* Lipid Lysophospholipid 35253 LC/MS Neg 100001562 6215 570.3413 15061532 HMDB61702 2-piperidinone Xenobiotics Food Component/Plant 43400 LC/MS Pos Early 100004295 1675 100.0757 12665 675-20-7 HMDB11749 2R,3R-dihydroxybutyrate Lipid Fatty Acid, Dihydroxy 63109 LC/MS Polar 100002367 1543 119.035 13120901 759-06-8 HMDB00498 2S,3R-dihydroxybutyrate Lipid Fatty Acid, Dihydroxy 62950 LC/MS Polar 100002284 1660 119.035 10964471 5057-93-2 HMDB02453 2-stearoyl-GPE (18:0)* Lipid Lysophospholipid 41220 LC/MS Neg 100003901 6350 480.3096 . HMDB11129 3-(3-amino-3-carboxypropyl)uridine* Nucleotide Pyrimidine Metabolism, Uracil containing 62924 LC/MS Neg 100001426 1369 344.1099 171198 52745-94-5 3-(3-hydroxyphenyl)propionate Xenobiotics Benzoate Metabolism 35635 LC/MS Neg 100001624 1980 165.0557 91 621-54-5 C11457 HMDB00375 3-(3-hydroxyphenyl)propionate sulfate Xenobiotics Benzoate Metabolism 45415 LC/MS Neg 100005391 1294 245.0125 187488 86321-32-6 3-(4-hydroxyphenyl)lactate (HPLA) Amino Acid Tyrosine Metabolism 32197 LC/MS Neg 240 1379 181.0506 9378 6482-98-0 C03672 HMDB00755 3-(methylthio)acetaminophen sulfate* Xenobiotics Drug - Analgesics, Anesthetics 62567 LC/MS Neg 100020827 2265 276.0006 . 3-(N-acetyl-L-cystein-S-yl) acetaminophen Xenobiotics Drug - Analgesics, Anesthetics 45721 LC/MS Neg 2048 2094 311.0707 83967 52372-86-8 3,4-dihydroxybutyrate Lipid Fatty Acid, Dihydroxy 62952 LC/MS Polar 100001730 2204 119.035 . 51267-44-8 3-amino-2-piperidone Amino Acid Urea cycle; Arginine and Proline Metabolism 62853 LC/MS Pos Early 100020361 2065 115.0866 5200225 1892-22-4 HMDB00323 3-aminoisobutyrate Nucleotide Pyrimidine Metabolism, Thymine containing 1566 LC/MS Pos Early 1114 2190 104.0706 64956 10569-72-9;214139-20-5 C05145 HMDB03911 3beta-hydroxy-5-cholestenoate Lipid Sterol 54805 LC/MS Neg 100006370 5398 415.3218 165511 6561-58-6 C17333 3b-hydroxy-5-cholenoic acid Lipid Secondary Bile Acid Metabolism 43507 LC/MS Neg 100004182 5205 373.2748 92997 5255-17-4 HMDB00308 3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP) Lipid Fatty Acid, Dicarboxylate 61871 LC/MS Neg 100020004 4000 267.1238 194501 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) Lipid Fatty Acid, Dicarboxylate 31787 LC/MS Neg 100001178 2800 239.0925 123979 86879-39-2 HMDB61112 3-formylindole Xenobiotics Food Component/Plant 62863 LC/MS Neg 100020219 3709 144.0455 10256 487-89-8 C08493 HMDB29737 3-hydroxy-2-ethylpropionate Amino Acid Leucine, Isoleucine and Valine Metabolism 32397 LC/MS Polar 100001170 1443.3 117.0557 188979 4374-62-3 HMDB00396 3-hydroxy-3-methylglutarate Lipid Mevalonate Metabolism 531 LC/MS Polar 112 2850 161.0456 1662 503-49-1 C03761 HMDB00355 3-hydroxyadipate* Lipid Fatty Acid, Dicarboxylate 62069 LC/MS Polar 100004396 3131 161.0455 151913 HMDB00345 3-hydroxybutyrate (BHBA) Lipid Ketone Bodies 542 LC/MS Polar 254 1480 103.0401 441 625-72-9 C01089 HMDB00357 3-hydroxybutyroylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 62064 LC/MS Pos Early 100020211 978 162.0761 . 3-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 22053 LC/MS Neg 100000997 4634.7 187.134 26612 5561-87-5 HMDB02203 3-hydroxydodecanedioate* Lipid Fatty Acid, Dicarboxylate 62915 LC/MS Neg 100001454 2252 245.1394 16663321 34574-69-1 HMDB00413 3-hydroxyhexanoate Lipid Fatty Acid, Monohydroxy 53230 LC/MS Neg 100006367 1725 131.0714 151492 10191-24-9 3-hydroxyhexanoylcarnitine (1) Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 62557 LC/MS Pos Early 100020825 2918 276.1806 . 3-hydroxyhippurate Xenobiotics Benzoate Metabolism 39600 LC/MS Neg 100002122 1687 194.0459 450268 1637-75-8 HMDB06116 3-hydroxyisobutyrate Amino Acid Leucine, Isoleucine and Valine Metabolism 1549 LC/MS Polar 111 1619 103.0401 87 2068-83-9 C06001 HMDB00336 3-hydroxylaurate Lipid Fatty Acid, Monohydroxy 32457 LC/MS Neg 100001112 5175 215.1653 94216 53941-38-1 HMDB00387 3-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 22001 LC/MS Neg 100000773 3446 159.1027 26613 88930-08-9 HMDB01954 3-hydroxypyridine sulfate Xenobiotics Chemical 48448 LC/MS Neg 100006098 1595.5 173.9867 . 1955-23-3 3-hydroxysebacate Lipid Fatty Acid, Monohydroxy 31943 LC/MS Neg 100001145 1282 217.1081 3017884 73141-46-5 HMDB00350 3-hydroxystachydrine* Xenobiotics Food Component/Plant 62062 LC/MS Pos Early 100020203 1049 160.0968 442640 3-hydroxystearate Lipid Fatty Acid, Monohydroxy 52938 LC/MS Neg 100008933 5674 299.2592 5282907 45261-96-9 3-indoxyl sulfate Amino Acid Tryptophan Metabolism 27672 LC/MS Neg 100000467 2222.2 212.0023 10258 2642-37-7 HMDB00682 3-methoxycatechol sulfate (1) Xenobiotics Benzoate Metabolism 48763 LC/MS Neg 100006375 2163 218.9969 . 3-methoxytyrosine Amino Acid Tyrosine Metabolism 12017 LC/MS Neg 1342 1606 210.0772 1670 300-48-1 HMDB01434 3-methyl catechol sulfate (1) Xenobiotics Benzoate Metabolism 46165 LC/MS Neg 100004112 2790 203.002 . 3-methyl-2-oxobutyrate Amino Acid Leucine, Isoleucine and Valine Metabolism 44526 LC/MS Neg 100000936 1465 115.0401 49 3715-29-5 C00141 HMDB00019 3-methyl-2-oxovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 15676 LC/MS Neg 100000036 2064.2 129.0557 47 1460-34-0;51829-07-3 C00671 HMDB03736 3-methylglutaconate Amino Acid Leucine, Isoleucine and Valine Metabolism 57747 LC/MS Polar 100002458 2700 99.0452 1551553 5746-90-7 HMDB00522 3-methylglutarylcarnitine (2) Amino Acid Leucine, Isoleucine and Valine Metabolism 46548 LC/MS Pos Early 100005850 2687 290.1598 128145 HMDB00552 3-methylhistidine Amino Acid Histidine Metabolism 15677 LC/MS Neg 100000042 906.3 168.0779 64969 368-16-1 C01152 HMDB00479 3-methylxanthine Xenobiotics Xanthine Metabolism 32445 LC/MS Neg 100001108 1700 165.0418 70639 1076-22-8 C16357 HMDB01886 3-phenylpropionate (hydrocinnamate) Xenobiotics Benzoate Metabolism 15749 LC/MS Neg 100000010 2860 149.0608 107 501-52-0 C05629 HMDB00764 3-ureidopropionate Nucleotide Pyrimidine Metabolism, Uracil containing 3155 LC/MS Pos Early 1053 875 133.0608 111 462-88-4 C02642 HMDB00026 4-acetamidobutanoate Amino Acid Polyamine Metabolism 1558 LC/MS Pos Early 1113 1350 146.0812 18189 3025-96-5 C02946 HMDB03681 4-acetamidophenol Xenobiotics Drug - Analgesics, Anesthetics 12032 LC/MS Neg 1383 2173.7 150.0561 1983 103-90-2 C06804 HMDB01859 4-acetamidophenylglucuronide Xenobiotics Drug - Analgesics, Anesthetics 15736 LC/MS Neg 100000043 1400 326.0881 83944 120595-80-4 HMDB10316 4-acetaminophen sulfate Xenobiotics Drug - Analgesics, Anesthetics 37475 LC/MS Neg 2049 1792 230.0129 83939 10066-90-7;32113-41-0 C06804 HMDB59911 4-acetylphenyl sulfate Xenobiotics Benzoate Metabolism 44620 LC/MS Neg 100000711 2375 215.002 4684006 4-allylphenol sulfate Xenobiotics Food Component/Plant 37181 LC/MS Neg 100001868 3805 213.0227 . 4-ethylcatechol sulfate Xenobiotics Benzoate Metabolism 63072 LC/MS Neg 100020536 3379 217.0176 . 4-ethylphenyl sulfate Xenobiotics Benzoate Metabolism 36099 LC/MS Neg 100001756 3580 201.0227 20822574 123-07-9 C13637 HMDB62551 4-guanidinobutanoate Amino Acid Guanidino and Acetamido Metabolism 15681 LC/MS Pos Early 100000096 2320 146.0924 500 463-003;463-00-3 C01035 HMDB03464 4-hydroxy-2-oxoglutaric acid Lipid Fatty Acid, Dicarboxylate 40062 LC/MS Polar 100002537 3073 161.0092 599 1187-99-1 C01127 HMDB02070 4-hydroxychlorothalonil Xenobiotics Chemical 48441 LC/MS Neg 100006082 4427 244.9082 34217 28343-61-5 4-hydroxycoumarin Xenobiotics Drug - Cardiovascular 37445 LC/MS Neg 100002049 2470 161.0244 54682930 1076-38-6 C20414 4-hydroxyglutamate Amino Acid Glutamate Metabolism 40499 LC/MS Pos Early 100002544 1141 164.0554 439902 2485-33-8 C03079 HMDB01344 4-hydroxyhippurate Xenobiotics Benzoate Metabolism 35527 LC/MS Neg 100001423 1475 194.0459 151012 2482-25-9 HMDB13678 4-hydroxyphenylacetate Amino Acid Phenylalanine Metabolism 541 LC/MS Neg 144 1361 151.0401 127 156-38-7 C00642 HMDB00020 4-hydroxyphenylpyruvate Amino Acid Tyrosine Metabolism 1669 LC/MS Neg 1141 1690 179.035 979 156-39-8 C01179 HMDB00707 4-imidazoleacetate Amino Acid Histidine Metabolism 32349 LC/MS Polar 100001207 2236 125.0357 96215 645-65-8 C02835 HMDB02024 4-methoxyphenol sulfate Amino Acid Tyrosine Metabolism 48457 LC/MS Neg 100006262 2412 203.002 . 3233-60-1 4-methyl-2-oxopentanoate Amino Acid Leucine, Isoleucine and Valine Metabolism 22116 LC/MS Neg 100000551 2170 129.0557 70 816-66-0 C00233 HMDB00695 4-methylcatechol sulfate Xenobiotics Benzoate Metabolism 46146 LC/MS Neg 100004111 2665 203.002 . 4-vinylphenol sulfate Xenobiotics Benzoate Metabolism 36098 LC/MS Neg 100001755 3320 199.0071 6426766 2628-17-3 C05627 HMDB62775 5-(galactosylhydroxy)-L-lysine Amino Acid Lysine Metabolism 43582 LC/MS Pos Early 100002462 2755 325.1606 123986 32448-36-5 5,6-dihydrothymine Nucleotide Pyrimidine Metabolism, Thymine containing 1418 LC/MS Neg 158 1637.8 127.0513 93556 696-04-8 C00906 HMDB00079 5,6-dihydrouracil Nucleotide Pyrimidine Metabolism, Uracil containing 1559 LC/MS Neg 1125 1120 113.0357 649 504-07-4 C00429 HMDB00076 5,6-dihydrouridine Nucleotide Pyrimidine Metabolism, Uracil containing 61833 LC/MS Neg 100001425 1119 245.0779 94312 5/4/5627 5-acetylamino-6-amino-3-methyluracil Xenobiotics Xanthine Metabolism 34424 LC/MS Polar 100001403 1710 197.068 88299 1196153-01-1 C16366 HMDB04400 5-acetylamino-6-formylamino-3-methyluracil Xenobiotics Xanthine Metabolism 34401 LC/MS Polar 100001402 1424 225.0629 108214 85438-96-6 C16365 HMDB11105 5alpha-androstan-3alpha,17alpha-diol monosulfate Lipid Androgenic Steroids 37183 LC/MS Neg 100002008 5208 371.1898 . 5alpha-androstan-3alpha,17beta-diol disulfate Lipid Androgenic Steroids 37184 LC/MS Neg 100002017 4275 225.0697 . 5alpha-androstan-3alpha,17beta-diol monosulfate (1) Lipid Androgenic Steroids 37186 LC/MS Neg 100002018 4925 371.1898 . 5alpha-androstan-3beta,17alpha-diol disulfate Lipid Androgenic Steroids 37187 LC/MS Neg 100002021 4215 225.0697 . 5alpha-androstan-3beta,17beta-diol disulfate Lipid Androgenic Steroids 37190 LC/MS Neg 100001987 3880 225.0697 242332 571-20-0 C12525 HMDB00493 5alpha-androstan-3beta,17beta-diol monosulfate (2) Lipid Androgenic Steroids 37192 LC/MS Neg 100002024 4685 371.1898 . 5alpha-pregnan-3beta,20alpha-diol disulfate Lipid Progestin Steroids 37198 LC/MS Neg 100001988 3962 239.0853 . 5alpha-pregnan-3beta,20alpha-diol monosulfate (2) Lipid Progestin Steroids 37200 LC/MS Neg 100002014 5060 399.2211 . 5alpha-pregnan-3beta,20beta-diol monosulfate (1) Lipid Progestin Steroids 37196 LC/MS Neg 100002009 5180 399.2211 . 5alpha-pregnan-diol disulfate Lipid Progestin Steroids 46172 LC/MS Neg 100002015 4310 239.0853 5127902 5-dodecenoate (12:1n7) Lipid Medium Chain Fatty Acid 33968 LC/MS Neg 100001232 5224 197.1547 5312378 2430-94-6 HMDB00529 5-dodecenoylcarnitine (C12:1) Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 61769 LC/MS Pos Late 100016069 1135 342.2639 . HMDB13326 5-hydroxyhexanoate Lipid Fatty Acid, Monohydroxy 31938 LC/MS Neg 100001148 1267 131.0714 170748 44843-89-2 HMDB00525 5-hydroxyindole sulfate Amino Acid Tryptophan Metabolism 52914 LC/MS Neg 100009042 1928 212.0023 . 5-hydroxyindoleacetate Amino Acid Tryptophan Metabolism 437 LC/MS Neg 71 1510.2 190.051 1826 54-16-0 C05635 HMDB00763 5-hydroxylysine Amino Acid Lysine Metabolism 15685 LC/MS Pos Early 100000054 2790 163.1077 1029 13204-98-3 C16741 HMDB00450 5-methylthioadenosine (MTA) Amino Acid Polyamine Metabolism 1419 LC/MS Pos Early 212 2752 298.0968 439176 2457-80-9 C00170 HMDB01173 5-methylthioribose Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 62100 LC/MS Pos Early 100002103 790 181.0529 494 23656-67-9 HMDB01087 5-methyluridine (ribothymidine) Nucleotide Pyrimidine Metabolism, Uracil containing 35136 LC/MS Neg 100001446 1778.1 257.0779 445408 1463-10-1 HMDB00884 5-oxoproline Amino Acid Glutathione Metabolism 1494 LC/MS Neg 1021 738.5 128.0353 7405 98-79-3 C01879 HMDB00267 6-bromotryptophan Amino Acid Tryptophan Metabolism 62503 LC/MS Pos Early 100020414 3371 283.0077 . 6-hydroxyindole sulfate Xenobiotics Chemical 48698 LC/MS Neg 100006260 2498 212.0023 122198196 6-oxopiperidine-2-carboxylate Amino Acid Lysine Metabolism 43231 LC/MS Neg 100004499 965 142.051 3014237 34622-39-4 HMDB61705 7-HOCA Lipid Sterol 36776 LC/MS Neg 100001609 5288.1 429.301 3081085 115538-85-7 C17337 HMDB12458 7-methylguanine Nucleotide Purine Metabolism, Guanine containing 35114 LC/MS Pos Early 100001456 2175 166.0723 11361 578-76-7 C02242 HMDB00897 7-methylxanthine Xenobiotics Xanthine Metabolism 34390 LC/MS Pos Early 100001396 1350 167.0564 68374 552-62-5 C16353 HMDB01991 9,10-DiHOME Lipid Fatty Acid, Dihydroxy 38399 LC/MS Neg 179 5180 313.2384 9966640 263399-34-4 C14828 HMDB04704 acesulfame Xenobiotics Food Component/Plant 48569 LC/MS Neg 100006203 1581 161.9867 36573 55589-62-3 HMDB33585 acetylcarnitine (C2) Lipid Fatty Acid Metabolism (Acyl Carnitine, Short Chain) 32198 LC/MS Pos Early 100000802 2282 204.123 1 5080-50-2 C02571 HMDB00201 acisoga Amino Acid Polyamine Metabolism 43258 LC/MS Neg 100004541 2297 183.1139 129397 106692-36-8 aconitate [cis or trans] Energy TCA Cycle 46173 LC/MS Neg 100001359 580 173.0092 . adenosine 3',5'-cyclic monophosphate (cAMP) Nucleotide Purine Metabolism, Adenine containing 2831 LC/MS Neg 207 1952.2 328.0452 6076 60-92-4 C00575 HMDB00058 adipoylcarnitine (C6-DC) Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 52988 LC/MS Pos Early 100006614 2570 290.1598 71296139 HMDB61677 adrenate (22:4n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 32980 LC/MS Neg 100001193 5678 331.2643 5497181 2091-25-0 C16527 HMDB02226 alanine Amino Acid Alanine and Aspartate Metabolism 1126 LC/MS Pos Early 811 1700 90.055 5950 56-41-7 C00041 HMDB00161 allantoin Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1107 LC/MS Polar 1002 1672 157.0367 204 97-59-6 C02350 HMDB00462 alliin Xenobiotics Food Component/Plant 41494 LC/MS Neg 100003473 1003.3 176.0387 87310 556-27-4 C08265 HMDB33592 allo-threonine Amino Acid Glycine, Serine and Threonine Metabolism 15142 LC/MS Polar 100000272 2511.1 118.051 99289 28954-12-3 C05519 HMDB04041 alpha-hydroxyisocaproate Amino Acid Leucine, Isoleucine and Valine Metabolism 22132 LC/MS Neg 100000706 1840 131.0714 83697 10303-64-7 C03264 HMDB00746 alpha-hydroxyisovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 46537 LC/MS Polar 100001300 1052 117.0557 99823 600-37-3 HMDB00407 alpha-ketobutyrate Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 4968 LC/MS Neg 796 949.2 101.0244 58 600-18-0 C00109 HMDB00005 alpha-ketoglutaramate* Amino Acid Glutamate Metabolism 62101 LC/MS Polar 100002397 1916 144.0302 48 18465-19-5 alpha-ketoglutarate Energy TCA Cycle 528 LC/MS Polar 93 2700 145.0143 51 305-72-6;328-50-7;22202-68-2 C00026 HMDB00208 alpha-tocopherol Cofactors and Vitamins Tocopherol Metabolism 1561 LC/MS Pos Late 1105 2522 430.3782 14985 59-02-9;10191-41-0 C02477 HMDB01893 AMP Nucleotide Purine Metabolism, Adenine containing 32342 LC/MS Pos Early 209 1013 348.0704 6083 149022-20-8 C00020 HMDB00045 andro steroid monosulfate C19H28O6S (1)* Lipid Androgenic Steroids 32827 LC/MS Neg 100002152 3871 383.1534 . androstenediol (3alpha, 17alpha) monosulfate (2) Lipid Androgenic Steroids 37207 LC/MS Neg 100002026 4712 369.1741 . androstenediol (3alpha, 17alpha) monosulfate (3) Lipid Androgenic Steroids 37209 LC/MS Neg 100002027 5180 369.1741 . androstenediol (3beta,17beta) disulfate (1) Lipid Androgenic Steroids 37202 LC/MS Neg 100001992 3740 224.0618 87120982 C04295 HMDB03818 androstenediol (3beta,17beta) disulfate (2) Lipid Androgenic Steroids 37203 LC/MS Neg 100001994 4065 224.0624 . androstenediol (3beta,17beta) monosulfate (1) Lipid Androgenic Steroids 37211 LC/MS Neg 100002028 4535 369.1741 13847309 521-17-5 HMDB03818 androstenediol (3beta,17beta) monosulfate (2) Lipid Androgenic Steroids 37210 LC/MS Neg 100002029 4500 369.1741 . androsterone glucuronide Lipid Androgenic Steroids 61846 LC/MS Neg 100002761 4953 465.2494 114833 1852-43-3 C11135 HMDB02829 androsterone sulfate Lipid Androgenic Steroids 31591 LC/MS Neg 100001073 5022 369.1741 159663 2479-86-9 HMDB02759 arabinose Carbohydrate Pentose Metabolism 575 LC/MS Polar 828 1804.5 195.051 66308 28697-53-2 C00216 HMDB00646 arabitol/xylitol Carbohydrate Pentose Metabolism 48885 LC/MS Polar 100006430 1932.4 151.0612 . arabonate/xylonate Carbohydrate Pentose Metabolism 48255 LC/MS Polar 100006115 2700 165.0405 . arachidonate (20:4n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1110 LC/MS Neg 229 5535 303.233 444899 506-32-1 C00219 HMDB01043 arachidonoylcarnitine (C20:4) Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 57518 LC/MS Pos Late 100015837 1353 448.3422 . arachidonoylcholine Lipid Fatty Acid Metabolism (Acyl Choline) 53261 LC/MS Pos Late 100009332 1390 390.3367 . argininate* Amino Acid Urea cycle; Arginine and Proline Metabolism 57461 LC/MS Pos Early 100002769 2150 176.103 160437 157-07-3 HMDB03148 arginine Amino Acid Urea cycle; Arginine and Proline Metabolism 1638 LC/MS Pos Early 231 2825 175.119 232 1119-34-2 C00062 HMDB00517 asparagine Amino Acid Alanine and Aspartate Metabolism 512 LC/MS Pos Early 917 1225 133.0608 6267 70-47-3 C00152 HMDB00168 aspartate Amino Acid Alanine and Aspartate Metabolism 443 LC/MS Pos Early 234 1165 134.0448 5960 56-84-8 C00049 HMDB00191 azelate (C9-DC) Lipid Fatty Acid, Dicarboxylate 18362 LC/MS Neg 2029 1276 187.0976 2266 123-99-9 C08261 HMDB00784 behenoyl dihydrosphingomyelin (d18:0/22:0)* Lipid Dihydrosphingomyelins 57331 LC/MS Pos Late 100009026 3150 789.6844 . HMDB12091 behenoyl sphingomyelin (d18:1/22:0)* Lipid Sphingomyelins 48492 LC/MS Pos Late 100006294 3083 787.6688 . HMDB12103 behenoylcarnitine (C22)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 57514 LC/MS Pos Late 100015832 1561 484.436 . benzoate Xenobiotics Benzoate Metabolism 15778 LC/MS Neg 100000008 1750 121.0295 243 65-85-0 C00180 HMDB01870 beta-alanine Nucleotide Pyrimidine Metabolism, Uracil containing 55 LC/MS Pos Early 244 1905 90.055 239 56-41-7;107-95-9 C00099 HMDB00056 beta-citrylglutamate Amino Acid Glutamate Metabolism 54923 LC/MS Neg 100003271 530 320.0623 72715786 73590-26-8 C20775 beta-cryptoxanthin Cofactors and Vitamins Vitamin A Metabolism 57591 LC/MS Pos Late 100001977 2560 552.4326 6384256 472-70-8 HMDB33844 beta-hydroxyisovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 12129 LC/MS Neg 1442 1027 117.0557 69362 625-08-1 HMDB00754 betaine Amino Acid Glycine, Serine and Threonine Metabolism 3141 LC/MS Pos Early 799 1064 118.0863 247 107-43-7 C00719 HMDB00043 betonicine Xenobiotics Food Component/Plant 38100 LC/MS Pos Early 100002153 1012 160.0968 164642 515-25-3 C08269 HMDB29412 bilirubin Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 43807 LC/MS Pos Late 1090 1840 585.2708 5280352 635-65-4 C00486 HMDB00054 bilirubin (E,E)* Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 32586 LC/MS Pos Late 100001950 1045 585.2708 5315454 biliverdin Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 2137 LC/MS Pos Late 250 1016 583.2551 5353439 55482-27-4;55482-27-4 C00500 HMDB01008 butyrylcarnitine (C4) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 32412 LC/MS Pos Early 100001054 2860 232.1543 439829 25576-40-3 C02862 HMDB02013 butyrylglycine (C4) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 31850 LC/MS Neg 100001151 1470 144.0666 88412 20208-73-5 HMDB00808 caffeic acid sulfate Xenobiotics Food Component/Plant 53254 LC/MS Polar 100009337 1307 258.9918 . HMDB41708 caffeine Xenobiotics Xanthine Metabolism 569 LC/MS Pos Early 849 2106 195.0877 2519 58-08-2 C07481 HMDB01847 caprate (10:0) Lipid Medium Chain Fatty Acid 1642 LC/MS Neg 888 5090.7 171.1391 2969 334-48-5 C01571 HMDB00511 caproate (6:0) Lipid Medium Chain Fatty Acid 32489 LC/MS Neg 926 2713.7 115.0765 8892 142-62-1 C01585 HMDB00535 caprylate (8:0) Lipid Medium Chain Fatty Acid 32492 LC/MS Neg 932 4362 143.1078 379 124-07-2 C06423 HMDB00482 carboxyethyl-GABA Amino Acid Glutamate Metabolism 40007 LC/MS Pos Early 100003260 2085 176.0917 2572 3/2/4386 HMDB02201 carboxyibuprofen Xenobiotics Drug - Analgesics, Anesthetics 43333 LC/MS Neg 100004171 1920 235.0976 10444113 15935-54-3 HMDB60564 carnitine Lipid Carnitine Metabolism 15500 LC/MS Pos Early 100000007 1978 162.1125 10917 461-05-2 C00318 HMDB00062 carotene diol (2) Cofactors and Vitamins Vitamin A Metabolism 57636 LC/MS Pos Late 100015967 1904 568.4279 . carotene diol (3) Cofactors and Vitamins Vitamin A Metabolism 57637 LC/MS Pos Late 100015968 1948 568.4279 . catechol sulfate Xenobiotics Benzoate Metabolism 35320 LC/MS Neg 100001605 1906 188.9863 3083879 4918-96-1 HMDB59724 ceramide (d16:1/24:1, d18:1/22:1)* Lipid Ceramides 57437 LC/MS Pos Late 100015727 3850 620.5976 . ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)* Lipid Ceramides 57440 LC/MS Pos Late 100015755 3920 594.582 . ceramide (d18:2/24:1, d18:1/24:2)* Lipid Ceramides 57443 LC/MS Pos Late 100015744 3858 646.6133 . cerotoylcarnitine (C26)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 57516 LC/MS Pos Late 100015835 1649 540.4986 . HMDB06347 cetirizine Xenobiotics Drug - Respiratory 54745 LC/MS Pos Late 100009034 1052 389.1627 2678 83881-51-0 C07778 HMDB05032 C-glycosyltryptophan Amino Acid Tryptophan Metabolism 48782 LC/MS Neg 100006379 1777 365.1354 10981970 180509-18-6 chenodeoxycholate Lipid Primary Bile Acid Metabolism 1563 LC/MS Neg 1123 5264 391.2854 10133 474-24-9;474-25-9 C02528 HMDB00518 cholate Lipid Primary Bile Acid Metabolism 22842 LC/MS Neg 136 5165 407.2803 221493 81-25-4 C00695 HMDB00619 cholesterol Lipid Sterol 63 LC/MS Pos Late 266 2707 369.3516 11025495 57-88-5 C00187 HMDB00067 choline Lipid Phospholipid Metabolism 15506 LC/MS Pos Early 1256 1961 104.107 305 67-48-1 C00114 HMDB00097 cinnamoylglycine Xenobiotics Food Component/Plant 38637 LC/MS Neg 100002253 3127 204.0666 709625 16534-24-0 HMDB11621 cis-4-decenoate (10:1n6)* Lipid Medium Chain Fatty Acid 62873 LC/MS Neg 100002796 4890 169.1234 5312351 505-90-8 cis-4-decenoylcarnitine (C10:1) Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 38178 LC/MS Pos Late 100002259 1057 314.2326 . 98930-66-6 citrate Energy TCA Cycle 1564 LC/MS Neg 1124 582 191.0197 311 77-92-9 C00158 HMDB00094 citrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 2132 LC/MS Pos Early 391 1520 176.103 9750 372-75-8 C00327 HMDB00904 corticosterone Lipid Corticosteroids 5983 LC/MS Neg 272 5040 345.2071 5753 50-22-6 C02140 HMDB01547 cortisol Lipid Corticosteroids 1712 LC/MS Neg 356 4710 361.202 5754 50-23-7 C00735 HMDB00063 cortisone Lipid Corticosteroids 1769 LC/MS Neg 273 4575 359.1864 222786 53-06-5 C00762 HMDB02802 creatine Amino Acid Creatine Metabolism 27718 LC/MS Pos Early 1221 1947 132.0768 586 57-00-1 C00300 HMDB00064 creatinine Amino Acid Creatine Metabolism 513 LC/MS Pos Early 275 2055 114.0662 588 60-27-5 C00791 HMDB00562 cys-gly, oxidized Amino Acid Glutathione Metabolism 18368 LC/MS Pos Early 1224 2947 355.0741 333293 7729-20-6 cysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1868 LC/MS Pos Early 800 1475 122.027 5862 52-90-4;56-89-3 C00097 HMDB00574 cysteine s-sulfate Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 22176 LC/MS Pos Early 100000808 565 201.9838 115015 1637-71-4 C05824 HMDB00731 cysteine-glutathione disulfide Amino Acid Glutathione Metabolism 35159 LC/MS Pos Early 100001437 2465 427.0952 4247235 13081-14-6 HMDB00656 cysteinylglycine Amino Acid Glutathione Metabolism 35637 LC/MS Pos Early 278 2132 179.0485 439498 19246-18-5 C01419 HMDB00078 cysteinylglycine disulfide* Amino Acid Glutathione Metabolism 62103 LC/MS Pos Early 100002466 2547 298.0526 . 70555-24-7 HMDB00709 cystine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 56 LC/MS Polar 279 3424 239.0166 67678 56-89-3 C00491 HMDB00192 cytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 514 LC/MS Pos Early 827 2124 244.0928 6175 65-46-3 C00475 HMDB00089 decanoylcarnitine (C10) Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 33941 LC/MS Pos Late 100001251 1130 316.2482 10245190 1492-27-9 HMDB00651 dehydroepiandrosterone sulfate (DHEA-S) Lipid Androgenic Steroids 32425 LC/MS Neg 100000792 4745 367.1585 12594 651-48-9 C04555 HMDB01032 delta-CEHC Cofactors and Vitamins Tocopherol Metabolism 62287 LC/MS Neg 100020416 3422 249.1132 11536125 84599-16-6 deoxycarnitine Lipid Carnitine Metabolism 36747 LC/MS Pos Early 100001662 2052 146.1176 134 6249-56-5 C01181 HMDB01161 deoxycholate Lipid Secondary Bile Acid Metabolism 1114 LC/MS Neg 302 5294 391.2854 222528 83-44-3 C04483 HMDB00626 dihomolinoleate (20:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 17805 LC/MS Neg 1231 5730 307.2643 6439848 2091-39-6 C16525 HMDB05060 dihomolinolenate (20:3n3 or 3n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 35718 LC/MS Neg 100001739 5596 305.2486 5280581 17046-59-2 C03242 HMDB02925 dihomo-linolenoylcarnitine (C20:3n3 or 6)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 57521 LC/MS Pos Late 100015840 1392 450.3578 . dihomo-linolenoyl-choline Lipid Fatty Acid Metabolism (Acyl Choline) 53262 LC/MS Pos Late 100009335 1424 392.3523 . dihydrocaffeate sulfate (2) Xenobiotics Food Component/Plant 62524 LC/MS Polar 100020822 1328 261.0074 . dihydroferulate Xenobiotics Food Component/Plant 40481 LC/MS Neg 100003432 1928 195.0663 14340 1135-23-5 dihydroorotate Nucleotide Pyrimidine Metabolism, Orotate containing 601 LC/MS Polar 923 1910 157.0255 648 155-54-4 C00337 HMDB03349 dimethyl sulfone Xenobiotics Chemical 43424 LC/MS Pos Early 100004284 832 95.0161 6213 67-71-0 C11142 HMDB04983 dimethylarginine (ADMA + SDMA) Amino Acid Urea cycle; Arginine and Proline Metabolism 36808 LC/MS Pos Early 100001810 2850 203.1503 123831 102783-24-4 C03626 HMDB01539 dimethylglycine Amino Acid Glycine, Serine and Threonine Metabolism 5086 LC/MS Pos Early 806 1104 104.0706 673 1118-68-9 C01026 HMDB00092 docosadienoate (22:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 32415 LC/MS Neg 100001182 6034 335.2956 5282807 7370-49-2 C16533 HMDB61714 docosadioate (C22-DC) Lipid Fatty Acid, Dicarboxylate 39837 LC/MS Neg 100002952 5291.8 369.301 244872 505-56-6 C19625 docosahexaenoate (DHA; 22:6n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 44675 LC/MS Neg 100000665 5525 327.233 445580 6217-54-5 C06429 HMDB02183 docosahexaenoylcholine Lipid Fatty Acid Metabolism (Acyl Choline) 53263 LC/MS Pos Late 100009333 1378 414.3367 . docosapentaenoate (DPA; 22:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 32504 LC/MS Neg 100001181 5571 329.2486 6441454 2234-74-4 C16513 HMDB06528 docosapentaenoate (n6 DPA; 22:5n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 37478 LC/MS Neg 100001580 5624.5 329.2486 6441454 25182-74-5 C16513 HMDB01976 dodecadienoate (12:2)* Lipid Fatty Acid, Dicarboxylate 62276 LC/MS Neg 100020478 5146 195.1391 . dodecanedioate (C12) Lipid Fatty Acid, Dicarboxylate 32388 LC/MS Neg 100001102 2990 229.1445 12736 693-23-2 C02678 HMDB00623 dodecenedioate (C12:1-DC)* Lipid Fatty Acid, Dicarboxylate 61864 LC/MS Neg 100019972 2700 227.1289 . dopamine 3-O-sulfate Amino Acid Tyrosine Metabolism 48407 LC/MS Neg 100006361 1556.2 232.0285 122136 C13690 HMDB06275 ectoine Xenobiotics Chemical 35651 LC/MS Pos Early 100001635 1980 143.0815 126041 96702-03-3 C06231 EDTA Xenobiotics Chemical 22163 LC/MS Neg 100001002 643 291.0834 6049 60-00-4 C00284 HMDB15109 eicosanedioate (C20-DC) Lipid Fatty Acid, Dicarboxylate 39831 LC/MS Neg 100002951 5200.9 341.2697 75502 2424-92-2 eicosapentaenoate (EPA; 20:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 18467 LC/MS Neg 2050 5450 301.2173 446284 10-2005-9;10417-94-4 C06428 HMDB01999 eicosenedioate (C20:1-DC)* Lipid Fatty Acid, Dicarboxylate 62923 LC/MS Neg 100021105 5095 339.2541 . eicosenoate (20:1n9 or 1n11) Lipid Long Chain Monounsaturated Fatty Acid 33587 LC/MS Neg 100001335 5950 309.2799 5282768 C16526 HMDB02231 epiandrosterone sulfate Lipid Androgenic Steroids 33973 LC/MS Neg 100001287 4855 369.1741 9929317 22229-22-7 equol glucuronide Xenobiotics Food Component/Plant 41948 LC/MS Neg 100003895 3215 417.1191 . equol sulfate Xenobiotics Food Component/Plant 40478 LC/MS Neg 100003429 3630 321.0438 . ergothioneine Xenobiotics Food Component/Plant 37459 LC/MS Pos Early 100002154 850 230.0958 3032311 58511-63-0 C05570 HMDB03045 erucate (22:1n9) Lipid Long Chain Monounsaturated Fatty Acid 1552 LC/MS Neg 1087 6355.6 337.3112 5281116 112-86-7 C08316 HMDB02068 erythritol Xenobiotics Food Component/Plant 20699 LC/MS Polar 100000846 1491 167.0561 222285 149-32-6 C00503 HMDB02994 erythronate* Carbohydrate Aminosugar Metabolism 42420 LC/MS Polar 100001320 2186 135.0299 2781043 88759-55-1 HMDB00613 ethylmalonate Amino Acid Leucine, Isoleucine and Valine Metabolism 15765 LC/MS Polar 2054 2785 131.035 11756 601-75-2 HMDB00622 etiocholanolone glucuronide Lipid Androgenic Steroids 47112 LC/MS Neg 100005403 4915 465.2494 270605 9/3/3602 HMDB04484 eugenol sulfate Xenobiotics Food Component/Plant 48715 LC/MS Neg 100006171 3782 243.0333 180632 95480-60-7 fluconazole Xenobiotics Drug - Antibiotic 57707 LC/MS Neg 100015972 3564 305.0968 3365 86386-73-4 D00322 HMDB14342 formiminoglutamate Amino Acid Histidine Metabolism 43493 LC/MS Pos Early 100002500 1880 175.0713 439233 816-90-0 C00439 HMDB00854 fructose Carbohydrate Fructose, Mannose and Galactose Metabolism 48195 LC/MS Polar 878 2065 225.0616 5984 57-48-7 C00095 HMDB00660 fumarate Energy TCA Cycle 1643 LC/MS Polar 330 3084 115.0037 444972 100-17-8 C00122 HMDB00134 gamma-CEHC Cofactors and Vitamins Tocopherol Metabolism 44876 LC/MS Neg 100002094 3843 263.1289 133098 178167-75-4 HMDB01931 gamma-glutamyl-2-aminobutyrate Peptide Gamma-glutamyl Amino Acid 37092 LC/MS Pos Early 100001502 2380 233.1132 . 16869-42-4 gamma-glutamylalanine Peptide Gamma-glutamyl Amino Acid 37063 LC/MS Pos Early 100001843 1986 219.0976 440103 5875-41-2 HMDB29142 gamma-glutamyl-alpha-lysine Peptide Gamma-glutamyl Amino Acid 55015 LC/MS Pos Early 100010901 2784 276.1554 65254 gamma-glutamylcitrulline* Peptide Gamma-glutamyl Amino Acid 62104 LC/MS Pos Early 100020241 1644 305.1456 . gamma-glutamyl-epsilon-lysine Peptide Gamma-glutamyl Amino Acid 33934 LC/MS Pos Early 100001262 2725 276.1554 7015685 17105-15-6 HMDB03869 gamma-glutamylglutamate Peptide Gamma-glutamyl Amino Acid 36738 LC/MS Pos Early 331 1775 277.103 92865 1116-22-9 C05282 HMDB11737 gamma-glutamylglutamine Peptide Gamma-glutamyl Amino Acid 2730 LC/MS Pos Early 1140 1430 276.119 150914 10148-81-9 C05283 HMDB11738 gamma-glutamylglycine Peptide Gamma-glutamyl Amino Acid 33949 LC/MS Pos Early 100001294 1535 205.0819 165527 1948-29-4 HMDB11667 gamma-glutamylhistidine Peptide Gamma-glutamyl Amino Acid 18245 LC/MS Pos Early 1235 2740 285.1194 7017195 37460-15-4 gamma-glutamylisoleucine* Peptide Gamma-glutamyl Amino Acid 34456 LC/MS Pos Early 100001485 2940 261.1445 14253342 HMDB11170 gamma-glutamylleucine Peptide Gamma-glutamyl Amino Acid 18369 LC/MS Pos Early 1268 2991 261.1445 151023 2566-39-4 HMDB11171 gamma-glutamylmethionine Peptide Gamma-glutamyl Amino Acid 44872 LC/MS Pos Early 100001313 2640 279.1009 7009567 17663-87-5 HMDB29155 gamma-glutamylphenylalanine Peptide Gamma-glutamyl Amino Acid 33422 LC/MS Pos Early 100000491 2992 295.1289 111299 7432-24-8 HMDB00594 gamma-glutamylthreonine Peptide Gamma-glutamyl Amino Acid 33364 LC/MS Pos Early 100001314 1750 249.1081 76078708 5652-48-2 HMDB29159 gamma-glutamyltyrosine Peptide Gamma-glutamyl Amino Acid 2734 LC/MS Neg 1102 1240 309.1092 94340 7432-23-7 HMDB11741 gamma-glutamylvaline Peptide Gamma-glutamyl Amino Acid 43829 LC/MS Pos Early 100001126 2700 247.1289 7015683 2746-34-1 HMDB11172 gamma-tocopherol/beta-tocopherol Cofactors and Vitamins Tocopherol Metabolism 52473 LC/MS Pos Late 100008998 2384 416.3643 . genistein sulfate* Xenobiotics Food Component/Plant 62061 LC/MS Neg 100020207 3616 349.0024 . gentisate Amino Acid Tyrosine Metabolism 18280 LC/MS Polar 100000447 905 153.0193 3469 490-79-9 C00628 HMDB00152 gluconate Xenobiotics Food Component/Plant 587 LC/MS Polar 338 2922 195.051 10690 527-07-1 C00257 HMDB00625 glucose Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 48152 LC/MS Polar 572 2342 225.0616 5793 50-99-7 C00031 HMDB00122 glucuronate Carbohydrate Aminosugar Metabolism 15443 LC/MS Polar 100000257 3233.3 193.0354 444791 207300-70-7 C00191 HMDB00127 glucuronide of piperine metabolite C17H21NO3 (3)* Xenobiotics Food Component/Plant 62290 LC/MS Neg 100020491 3951 462.177 . glucuronide of piperine metabolite C17H21NO3 (4)* Xenobiotics Food Component/Plant 62291 LC/MS Neg 100020492 3992 462.177 . glucuronide of piperine metabolite C17H21NO3 (5)* Xenobiotics Food Component/Plant 62292 LC/MS Neg 100020493 4039 462.177 . glutamate Amino Acid Glutamate Metabolism 57 LC/MS Pos Early 561 1500 148.0604 611 56-86-0 C00025 HMDB00148 glutamine Amino Acid Glutamate Metabolism 53 LC/MS Pos Early 563 1291 147.0764 5961 56-85-9 C00064 HMDB00641 glutarate (C5-DC) Lipid Fatty Acid, Dicarboxylate 396 LC/MS Polar 339 2900 131.035 743 110-94-1 C00489 HMDB00661 glutarylcarnitine (C5-DC) Amino Acid Lysine Metabolism 44664 LC/MS Pos Early 100001593 2393 276.1442 71464488 102636-82-8 HMDB13130 glycerate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1572 LC/MS Polar 1052 2070.4 105.0193 752 600-19-1 C00258 HMDB00139 glycerol Lipid Glycerolipid Metabolism 15122 LC/MS Neg 1254 758 91.0401 753 56-81-5 C00116 HMDB00131 glycerol 3-phosphate Lipid Glycerolipid Metabolism 43847 LC/MS Pos Early 100000258 580 173.021 754 29849-82-9 C00093 HMDB00126 glycerophosphoethanolamine Lipid Phospholipid Metabolism 37455 LC/MS Pos Early 100001620 659 216.0632 123874 33049-08-0 C01233 HMDB00114 glycerophosphorylcholine (GPC) Lipid Phospholipid Metabolism 15990 LC/MS Pos Early 100000269 672 258.1101 71920 28319-77-9 C00670 HMDB00086 glycine Amino Acid Glycine, Serine and Threonine Metabolism 58 LC/MS Pos Early 340 1375 76.0393 750 56-40-6 C00037 HMDB00123 glycine conjugate of C10H14O2 (1)* Partially Characterized Molecules Partially Characterized Molecules 62146 LC/MS Neg 100020254 4335 222.1136 . glyco-beta-muricholate Lipid Primary Bile Acid Metabolism 62066 LC/MS Neg 100020214 4762 464.3018 . glycochenodeoxycholate Lipid Primary Bile Acid Metabolism 32346 LC/MS Neg 1628 5236.1 448.3068 12544 16564-43-5 C05466 HMDB00637 glycochenodeoxycholate 3-sulfate Lipid Primary Bile Acid Metabolism 52974 LC/MS Neg 100006641 4820 263.6282 . glycochenodeoxycholate glucuronide (1) Lipid Primary Bile Acid Metabolism 52983 LC/MS Neg 100009264 4806 311.6658 . glycocholate Lipid Primary Bile Acid Metabolism 18476 LC/MS Neg 342 5163 464.3018 10140 475-31-0;863-57-0 C01921 HMDB00138 glycocholenate sulfate* Lipid Secondary Bile Acid Metabolism 32599 LC/MS Neg 100001989 4750 254.6229 . glycodeoxycholate Lipid Secondary Bile Acid Metabolism 18477 LC/MS Neg 100000436 5281 448.3068 3035026 360-65-6 C05464 HMDB00631 glycodeoxycholate 3-sulfate Lipid Secondary Bile Acid Metabolism 52975 LC/MS Neg 100006642 4875 263.6282 . glycodeoxycholate glucuronide (1) Lipid Secondary Bile Acid Metabolism 52982 LC/MS Polar 100009266 2521 624.3389 . glycohyocholate Lipid Secondary Bile Acid Metabolism 42574 LC/MS Neg 100004083 5020 464.3018 . glycolithocholate sulfate* Lipid Secondary Bile Acid Metabolism 32620 LC/MS Neg 100001657 5011 255.6307 72222 15324-64-8 C11301 HMDB02639 glycosyl ceramide (d18:1/20:0, d16:1/22:0)* Lipid Hexosylceramides (HCER) 57595 LC/MS Pos Late 100015882 3414 756.6348 . glycosyl ceramide (d18:2/24:1, d18:1/24:2)* Lipid Hexosylceramides (HCER) 57453 LC/MS Pos Late 100015745 3380 808.6661 . glycosyl-N-nervonoyl-sphingosine (d18:1/24:1)* Lipid Hexosylceramides (HCER) 57369 LC/MS Pos Late 100001878 3990 810.6818 . glycosyl-N-palmitoyl-sphingosine (d18:1/16:0) Lipid Hexosylceramides (HCER) 53013 LC/MS Pos Late 100009272 2623 700.5722 . glycosyl-N-stearoyl-sphingosine (d18:1/18:0) Lipid Hexosylceramides (HCER) 52234 LC/MS Pos Late 100001882 3053 728.6035 . glycoursodeoxycholate Lipid Secondary Bile Acid Metabolism 39379 LC/MS Neg 100002911 5033 448.3068 12310288 64480-66-6 HMDB00708 guaiacol sulfate Xenobiotics Benzoate Metabolism 46111 LC/MS Neg 100004208 2344 203.002 22473 HMDB60013 guanidinoacetate Amino Acid Creatine Metabolism 43802 LC/MS Polar 344 2884 116.0466 763 352-97-6 C00581 HMDB00128 gulonate* Cofactors and Vitamins Ascorbate and Aldarate Metabolism 46957 LC/MS Polar 100001586 2750 195.051 152304 20246-53-1 C00257 HMDB03290 heptenedioate (C7:1-DC)* Lipid Fatty Acid, Dicarboxylate 61866 LC/MS Polar 100019981 2816 157.0506 . hexadecadienoate (16:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 57652 LC/MS Neg 100009394 5398 251.2017 13932172 28290-73-5 HMDB00477 hexadecanedioate (C16) Lipid Fatty Acid, Dicarboxylate 35678 LC/MS Neg 100001614 4615 285.2071 10459 505-54-4 C19615 HMDB00672 hexadecenedioate (C16:1-DC)* Lipid Fatty Acid, Dicarboxylate 61862 LC/MS Neg 100019975 4380 283.1915 . hexanoylcarnitine (C6) Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 32328 LC/MS Pos Early 100000781 3358 260.1856 6426853 6920-35-0 HMDB00705 hexanoylglutamine Lipid Fatty Acid Metabolism (Acyl Glutamine) 54907 LC/MS Neg 100001733 2780 243.135 . hippurate Xenobiotics Benzoate Metabolism 15753 LC/MS Neg 100000014 2106.9 178.051 464 495-69-2 C01586 HMDB00714 histidine Amino Acid Histidine Metabolism 59 LC/MS Neg 355 755.9 154.0622 6274 5934-29-2 C00135 HMDB00177 histidine betaine (hercynine)* Xenobiotics Food Component/Plant 62278 LC/MS Pos Early 100004059 2094 198.1237 3083620 534-30-5 homoarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 22137 LC/MS Pos Early 100000961 2882 189.1346 9085 156-86-5 C01924 HMDB00670 homocitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 22138 LC/MS Pos Early 100000963 1908 190.1186 65072 1190-49-4 C02427 HMDB00679 homostachydrine* Xenobiotics Food Component/Plant 33009 LC/MS Pos Early 100001550 1750 158.1176 441447 1195-94-4 C08283 HMDB33433 homovanillate (HVA) Amino Acid Tyrosine Metabolism 1101 LC/MS Neg 117 1649 181.0506 1738 306-08-1 C05582 HMDB00118 hydantoin-5-propionate Amino Acid Histidine Metabolism 40473 LC/MS Polar 100002514 2080 171.0411 782 5624-26-0 C05565 HMDB01212 hydroquinone sulfate Xenobiotics Drug - Topical Agents 35322 LC/MS Neg 100001604 1395 188.9863 161220 123-31-9 C00530 HMDB02434 hydroxyasparagine Amino Acid Alanine and Aspartate Metabolism 62060 LC/MS Pos Early 100020205 1149 149.0557 97663 C03124 HMDB32332 hydroxy-CMPF* Lipid Fatty Acid, Dicarboxylate 62277 LC/MS Neg 100019794 1516 255.0874 . hydroxy-N6,N6,N6-trimethyllysine* Amino Acid Lysine Metabolism 62959 LC/MS Pos Early 100021123 2759 205.1547 . hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH)) Lipid Sphingomyelins 62851 LC/MS Pos Late 100021000 2056 719.5698 . hydroxyproline Amino Acid Urea cycle; Arginine and Proline Metabolism 32306 LC/MS Pos Early 1001 1064 132.0655 5810 51-35-4 C01157 HMDB00725 hyocholate Lipid Secondary Bile Acid Metabolism 34093 LC/MS Neg 100001279 5046 407.2803 92805 547-75-1 C17649 HMDB00760 hypotaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 590 LC/MS Polar 358 2763.4 108.0125 107812 300-84-5 C00519 HMDB00965 hypoxanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 3127 LC/MS Neg 171 1291.2 135.0312 790 68-94-0 C00262 HMDB00157 ibuprofen Xenobiotics Drug - Analgesics, Anesthetics 17799 LC/MS Neg 1487 4925 205.1234 3672 15687-27-1 D00126 HMDB01925 ibuprofen acyl glucuronide Xenobiotics Drug - Analgesics, Anesthetics 38366 LC/MS Neg 100002406 4976 381.1555 163959 115075-59-7 imidazole lactate Amino Acid Histidine Metabolism 15716 LC/MS Pos Early 100000263 2040 157.0608 793 14403-45-3 C05568 HMDB02320 imidazole propionate Amino Acid Histidine Metabolism 40730 LC/MS Pos Early 100003434 2263 141.0659 70630 1074-59-5 HMDB02271 iminodiacetate (IDA) Xenobiotics Chemical 21025 LC/MS Pos Early 100000900 830 134.0448 8897 142-73-4 C19911 HMDB11753 indole-3-carboxylate Amino Acid Tryptophan Metabolism 38116 LC/MS Neg 100002185 1710 160.0404 69867 771-50-6 C19837 HMDB03320 indoleacetate Amino Acid Tryptophan Metabolism 27513 LC/MS Neg 100001034 2200 174.0561 802 6505-45-9 C00954 HMDB00197 indoleacetoylcarnitine* Amino Acid Tryptophan Metabolism 62279 LC/MS Pos Early 100020479 3114 319.1652 . indolelactate Amino Acid Tryptophan Metabolism 18349 LC/MS Neg 100000463 2286 204.0666 92904 832-97-3 C02043 HMDB00671 indolepropionate Amino Acid Tryptophan Metabolism 32405 LC/MS Neg 100001083 2795 188.0717 3744 830-96-6 HMDB02302 inosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1123 LC/MS Neg 361 1602.1 267.0735 6021 58-63-9 C00294 HMDB00195 isobutyrylcarnitine (C4) Amino Acid Leucine, Isoleucine and Valine Metabolism 33441 LC/MS Pos Early 100001055 2810 232.1543 168379 25518-49-4 HMDB00736 isobutyrylglycine (C4) Amino Acid Leucine, Isoleucine and Valine Metabolism 35437 LC/MS Neg 100001590 1420 144.0666 10855600 15926-18-8 HMDB00730 isocitric lactone Energy TCA Cycle 54724 LC/MS Polar 100009239 2970 173.0092 98259 4702-32-3 isoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1125 LC/MS Pos Early 376 2800 132.1019 6306 73-32-5 C00407 HMDB00172 isoursodeoxycholate Lipid Secondary Bile Acid Metabolism 57577 LC/MS Neg 100002488 4809 391.2854 127601 78919-26-3 C17662 HMDB00686 isovalerate (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 44656 LC/MS Neg 100000708 1564 101.0608 10430 503-74-2 C08262 HMDB00718 isovalerylcarnitine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 34407 LC/MS Pos Early 100001393 3085 246.17 6426851 31023-24-2 HMDB00688 isovalerylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 35107 LC/MS Neg 100001452 1950 158.0823 546304 16284-60-9 HMDB00678 kynurenate Amino Acid Tryptophan Metabolism 1417 LC/MS Neg 98 2224 188.0353 3845 492-27-3 C01717 HMDB00715 kynurenine Amino Acid Tryptophan Metabolism 15140 LC/MS Pos Early 100000265 2739 209.0921 161166 2922-83-0 C00328 HMDB00684 lactate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 527 LC/MS Polar 482 1469 89.0244 612 79-33-4 C00186 HMDB00190 lactobacillic acid Xenobiotics Bacterial/Fungal 63048 LC/MS Neg 100021065 5822 295.2643 10417 503-06-0 lactosyl-N-behenoyl-sphingosine (d18:1/22:0)* Lipid Lactosylceramides (LCER) 57422 LC/MS Pos Late 100015623 3842 946.7189 . lactosyl-N-nervonoyl-sphingosine (d18:1/24:1)* Lipid Lactosylceramides (LCER) 57370 LC/MS Pos Late 100015620 3778 972.7346 . lactosyl-N-palmitoyl-sphingosine (d18:1/16:0) Lipid Lactosylceramides (LCER) 53010 LC/MS Pos Late 100009030 2527 862.625 . 4201-62-1 laurate (12:0) Lipid Medium Chain Fatty Acid 1645 LC/MS Neg 181 5300 199.1704 3893 143-07-7 C02679 HMDB00638 laurylcarnitine (C12) Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 34534 LC/MS Pos Late 100001392 1235 344.2795 10427569 25518-54-1 HMDB02250 leucine Amino Acid Leucine, Isoleucine and Valine Metabolism 60 LC/MS Pos Early 397 2864 132.1019 6106 61-90-5 lignoceroyl sphingomyelin (d18:1/24:0) Lipid Sphingomyelins 57330 LC/MS Pos Late 100006298 3437 815.7001 . 60037-60-7 lignoceroylcarnitine (C24)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 57515 LC/MS Pos Late 100015834 1603 512.4673 . linoleate (18:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1105 LC/MS Neg 180 5535 279.233 5280450 60-33-3 C01595 HMDB00673 linolenate (18:3n3 or 3n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 34035 LC/MS Neg 100001337 5450 277.2173 5280934 C06426 HMDB03073 linolenoylcarnitine (C18:3)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 57511 LC/MS Pos Late 100015831 1310 422.3265 . linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]* Lipid Diacylglycerol 54956 LC/MS Pos Late 100010923 2650 658.5405 . linoleoylcarnitine (C18:2)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 46223 LC/MS Pos Late 100003151 1430 424.3421 6450015 36816-10-1 HMDB06469 linoleoylcholine* Lipid Fatty Acid Metabolism (Acyl Choline) 57463 LC/MS Pos Late 100015760 1388 366.3367 . linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]* Lipid Diacylglycerol 54968 LC/MS Pos Late 100010941 2720 634.5405 . lithocholate sulfate (1) Lipid Secondary Bile Acid Metabolism 62526 LC/MS Neg 100020823 4811 227.12 . lysine Amino Acid Lysine Metabolism 1301 LC/MS Pos Early 407 2850 147.1128 5962 56-87-1 C00047 HMDB00182 malate Energy TCA Cycle 1303 LC/MS Neg 409 615.6 133.0143 525 6915-15-7 C00149 HMDB00156 maleate Lipid Fatty Acid, Dicarboxylate 20676 LC/MS Polar 100000707 2640 115.0037 444266 110-16-7 C01384 HMDB00176 mannitol/sorbitol Carbohydrate Fructose, Mannose and Galactose Metabolism 46142 LC/MS Polar 100001740 2320 181.0718 5780 C00794 HMDB00247 mannonate* Xenobiotics Food Component/Plant 62864 LC/MS Polar 100003695 2736 195.051 3246006 642-99-9 mannose Carbohydrate Fructose, Mannose and Galactose Metabolism 48153 LC/MS Polar 803 2200 225.0616 18950 3458-28-4 C00159 HMDB00169 margarate (17:0) Lipid Long Chain Saturated Fatty Acid 1121 LC/MS Neg 891 5731 269.2486 10465 506-12-7 HMDB02259 margaroylcarnitine (C17)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 57512 LC/MS Pos Late 100004054 1424 414.3578 . 106182-29-0 HMDB06210 mead acid (20:3n9) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 35174 LC/MS Neg 100001472 5650 305.2486 5312531 20590-32-3 HMDB10378 methionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1302 LC/MS Pos Early 415 2526 150.0583 6137 63-68-3 C00073 HMDB00696 methionine sulfone Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 44878 LC/MS Pos Early 100004635 1250 182.0482 69961 820-10-0 methionine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 18374 LC/MS Pos Early 100000039 1272 166.0533 158980 3226-65-1 C02989 HMDB02005 methyl glucopyranoside (alpha + beta) Xenobiotics Food Component/Plant 46144 LC/MS Neg 100005864 1070 193.0718 . methyl-4-hydroxybenzoate sulfate Xenobiotics Benzoate Metabolism 48429 LC/MS Neg 100006116 2873 230.9969 . methylmalonate (MMA) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 1496 LC/MS Polar 418 3078.4 117.0193 487 516-05-2 C02170 HMDB00202 methylsuccinate Amino Acid Leucine, Isoleucine and Valine Metabolism 15745 LC/MS Polar 2051 2800 131.035 10349 498-21-5 HMDB01844 myo-inositol Lipid Inositol Metabolism 1124 LC/MS Polar 363 3506.3 225.0616 892 87-89-8 C00137 HMDB00211 myristate (14:0) Lipid Long Chain Saturated Fatty Acid 1365 LC/MS Neg 519 5440 227.2017 11005 544-63-8 C06424 HMDB00806 myristoleate (14:1n5) Lipid Long Chain Monounsaturated Fatty Acid 32418 LC/MS Neg 100001198 5346.9 225.186 5281119 544-64-9 C08322 HMDB02000 myristoleoylcarnitine (C14:1)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 48182 LC/MS Pos Late 100006051 1316 370.2947 90659872 889848-55-9 myristoyl dihydrosphingomyelin (d18:0/14:0)* Lipid Dihydrosphingomyelins 57365 LC/MS Pos Late 100009038 2060 677.5592 . HMDB12085 myristoylcarnitine (C14) Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 33952 LC/MS Pos Late 100001270 1350 372.3108 6426854 18822-89-4 HMDB05066 N-(2-furoyl)glycine Xenobiotics Food Component/Plant 31536 LC/MS Neg 100001086 1525 168.0302 21863 5657-19-2;5657-19-2 HMDB00439 N,N,N-trimethyl-5-aminovalerate Amino Acid Lysine Metabolism 57687 LC/MS Pos Early 100015962 2186 160.1332 14274897 N,N,N-trimethyl-alanylproline betaine (TMAP) Amino Acid Urea cycle; Arginine and Proline Metabolism 62947 LC/MS Pos Early 100020217 2470 229.1547 . N1-Methyl-2-pyridone-5-carboxamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 40469 LC/MS Neg 100001468 1668 151.0513 69698 701-44-0 C05842 HMDB04193 N1-Methyl-4-pyridone-3-carboxamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 57584 LC/MS Pos Early 100001469 1260 153.0659 440810 769-49-3 C05843 HMDB04194 N1-methylinosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 48351 LC/MS Pos Early 100001409 1430 283.1037 65095 20245-33-4 HMDB02721 N2,N2-dimethylguanosine Nucleotide Purine Metabolism, Guanine containing 35137 LC/MS Pos Early 100001412 2210 312.1303 92919 2140-67-2 HMDB04824 N2,N5-diacetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 43591 LC/MS Neg 100004575 1367 215.1037 65977 39825-23-5 N4-acetylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 35130 LC/MS Neg 100001413 2040 284.0888 107461 3768-18-1 HMDB05923 N6,N6,N6-trimethyllysine Amino Acid Lysine Metabolism 1498 LC/MS Pos Early 189 2825 189.1598 440120 23284-33-5 C03793 HMDB01325 N6,N6-dimethyllysine Amino Acid Lysine Metabolism 62862 LC/MS Pos Early 100020417 2831 175.1441 193344 2259-86-1 C05545 HMDB13287 N6-acetyllysine Amino Acid Lysine Metabolism 36752 LC/MS Neg 100001734 1059 187.1088 92832 692-04-6 C02727 HMDB00206 N6-carbamoylthreonyladenosine Nucleotide Purine Metabolism, Adenine containing 35157 LC/MS Neg 100001415 2164 411.127 161466 24719-82-2 HMDB41623 N6-methyllysine Amino Acid Lysine Metabolism 62860 LC/MS Pos Early 100003415 2831 161.1285 164795 1188-07-4 C02728 HMDB02038 N6-succinyladenosine Nucleotide Purine Metabolism, Adenine containing 48130 LC/MS Neg 100001664 940 382.1004 165243 4542-23-8 HMDB00912 N-acetyl-1-methylhistidine* Amino Acid Histidine Metabolism 43255 LC/MS Pos Early 100004299 2100 212.1028 53859791 N-acetyl-2-aminooctanoate* Lipid Fatty Acid, Amino 62059 LC/MS Neg 100020204 3943 200.1292 95555 HMDB59745 N-acetylalanine Amino Acid Alanine and Aspartate Metabolism 1585 LC/MS Polar 1110 1564.8 130.051 88064 97-69-8 C02847 HMDB00766 N-acetylalliin Xenobiotics Food Component/Plant 45404 LC/MS Pos Early 100005367 1348 220.0638 . N-acetylarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 33953 LC/MS Pos Early 100001266 2245 217.1295 67427 155-84-0 C02562 HMDB04620 N-acetylasparagine Amino Acid Alanine and Aspartate Metabolism 33942 LC/MS Polar 100001257 2250 173.0568 99715 4033-40-3 HMDB06028 N-acetylaspartate (NAA) Amino Acid Alanine and Aspartate Metabolism 22185 LC/MS Polar 100000787 3143 174.0408 65065 997-55-7;997-55-7 C01042 HMDB00812 N-acetyl-beta-alanine Nucleotide Pyrimidine Metabolism, Uracil containing 37432 LC/MS Neg 100002102 773 130.051 76406 3025-95-4 C01073 N-acetylcarnosine Amino Acid Histidine Metabolism 43488 LC/MS Pos Early 100004046 2141 269.1244 9903482 56353-15-2 HMDB12881 N-acetylcitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 48434 LC/MS Neg 100001577 940 216.099 656979 33965-42-3 C15532 HMDB00856 N-acetylglucosamine/N-acetylgalactosamine Carbohydrate Aminosugar Metabolism 46539 LC/MS Pos Early 100006435 715 222.0972 . N-acetylglucosaminylasparagine Carbohydrate Aminosugar Metabolism 48149 LC/MS Pos Early 1215 1212 336.1402 123826 2776-93-4 C04540 HMDB00489 N-acetylglutamate Amino Acid Glutamate Metabolism 15720 LC/MS Polar 100000282 3106 188.0564 70914 8/3/5817 C00624 HMDB01138 N-acetylglutamine Amino Acid Glutamate Metabolism 33943 LC/MS Polar 100001253 2140 187.0724 182230 2490-97-3 C02716 HMDB06029 N-acetylglycine Amino Acid Glycine, Serine and Threonine Metabolism 27710 LC/MS Pos Early 100001006 826 118.0499 10972 543-24-8 HMDB00532 N-acetylhistidine Amino Acid Histidine Metabolism 33946 LC/MS Neg 100001293 900 196.0728 75619 39145-52-3 C02997 HMDB32055 N-acetylhomocitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 62707 LC/MS Pos Early 100020513 1363 232.1292 . N-acetyl-isoputreanine Amino Acid Polyamine Metabolism 62309 LC/MS Pos Early 100020487 2305 203.139 131802901 N-acetylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1587 LC/MS Neg 1082 2400 172.0979 70912 1188-21-2 C02710 HMDB11756 N-acetylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1589 LC/MS Neg 1083 1787 190.0543 448580 65-82-7 C02712 HMDB11745 N-acetylneuraminate Carbohydrate Aminosugar Metabolism 32377 LC/MS Pos Early 1162 660 310.1133 439197 131-48-6 C00270 HMDB00230 N-acetylphenylalanine Amino Acid Phenylalanine Metabolism 33950 LC/MS Neg 100001256 2597 206.0823 74839 2018-61-3 C03519 HMDB00512 N-acetylputrescine Amino Acid Polyamine Metabolism 37496 LC/MS Pos Early 192 2230 131.1179 122356 18233-70-0 C02714 HMDB02064 N-acetyl-S-allyl-L-cysteine Xenobiotics Food Component/Plant 47136 LC/MS Neg 100005818 2237 202.0543 152467 23127-41-5 N-acetylserine Amino Acid Glycine, Serine and Threonine Metabolism 37076 LC/MS Polar 100001851 2000 146.0459 65249 97-14-3 HMDB02931 N-acetyltaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 48187 LC/MS Neg 100005466 800 166.018 159864 N-acetylthreonine Amino Acid Glycine, Serine and Threonine Metabolism 33939 LC/MS Neg 100001274 821.6 160.0615 152204 17093-74-2 HMDB62557 N-acetyltryptophan Amino Acid Tryptophan Metabolism 33959 LC/MS Neg 100001254 2630 245.0932 700653 1218-34-4 C03137 HMDB13713 N-acetyltyrosine Amino Acid Tyrosine Metabolism 32390 LC/MS Neg 100001104 1680 222.0772 68310 537-55-3 HMDB00866 N-acetylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 1591 LC/MS Neg 1084 1704 158.0823 66789 96-81-1 HMDB11757 N-behenoyl-sphingadienine (d18:2/22:0)* Lipid Ceramides 57372 LC/MS Pos Late 100015624 3911 620.5976 . N-carbamoylalanine Amino Acid Alanine and Aspartate Metabolism 52340 LC/MS Pos Early 100006369 950 133.0608 426409 77340-50-2 N-delta-acetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 43249 LC/MS Neg 100004523 858 173.0932 9920500 nervonoylcarnitine (C24:1)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 57531 LC/MS Pos Late 100015846 1602 510.4517 . N-formylanthranilic acid Amino Acid Tryptophan Metabolism 43549 LC/MS Neg 100004561 2150 164.0353 101399 3342-77-6 C05653 HMDB04089 N-formylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 2829 LC/MS Neg 194 1543.8 176.0387 439750 4289-98-9 C03145 HMDB01015 N-formylphenylalanine Amino Acid Tyrosine Metabolism 48433 LC/MS Neg 100006056 2360 192.0666 759256 13200-85-6 nicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 594 LC/MS Pos Early 432 1942 123.0553 936 98-92-0 C00153 HMDB01406 N-methylproline Amino Acid Urea cycle; Arginine and Proline Metabolism 37431 LC/MS Pos Early 100001956 1335 130.0863 557 475-11-6 N-methyltaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 42989 LC/MS Polar 100004056 1650 138.023 7882 107-68-6 N-oleoyltaurine Lipid Endocannabinoid 39732 LC/MS Neg 100003119 5610 388.2527 6437033 52514-04-2 nonadecanoate (19:0) Lipid Long Chain Saturated Fatty Acid 1356 LC/MS Neg 892 6068 297.2799 12591 646-30-0 C16535 HMDB00772 nonanoylcarnitine (C9) Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 61775 LC/MS Pos Late 100006620 1010 302.2326 . HMDB13288 N-oxalyl glycine (NOG) Xenobiotics Food Component/Plant 57776 LC/MS Polar 100015923 3292 146.0095 3080614 N-palmitoylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 42092 LC/MS Neg 100003686 5580 312.2544 151008 2441-41-0 HMDB13034 N-palmitoyl-sphingadienine (d18:2/16:0)* Lipid Ceramides 57416 LC/MS Pos Late 100015609 2490 536.5037 . N-palmitoyl-sphingosine (d18:1/16:0) Lipid Ceramides 44877 LC/MS Pos Late 1518 2893 538.5194 5283564 24696-26-2 HMDB04949 N-stearoyl-sphingosine (d18:1/18:0)* Lipid Ceramides 54979 LC/MS Pos Late 1547 3392 566.5507 5283565 104404-17-3 HMDB04950 octadecadienedioate (C18:2-DC)* Lipid Fatty Acid, Dicarboxylate 61860 LC/MS Neg 100019982 4676 309.2071 . octadecanedioate (C18) Lipid Fatty Acid, Dicarboxylate 36754 LC/MS Neg 100001615 5043 313.2384 70095 871-70-5 HMDB00782 octadecanedioylcarnitine (C18-DC)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 61867 LC/MS Pos Late 100005998 1227 458.3476 . 123233-50-1 octadecenedioate (C18:1-DC) Lipid Fatty Acid, Dicarboxylate 61861 LC/MS Neg 100019978 4875 311.2228 . octadecenedioylcarnitine (C18:1-DC)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 61865 LC/MS Pos Late 100005996 1180 456.332 . 251981-06-3 octanoylcarnitine (C8) Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 33936 LC/MS Pos Late 100001247 950 288.2169 123701 3671-77-0 C02838 HMDB00791 oleate/vaccenate (18:1) Lipid Long Chain Monounsaturated Fatty Acid 52285 LC/MS Neg 100008930 5655 281.2486 . oleoyl ethanolamide Lipid Endocannabinoid 38102 LC/MS Neg 1137 6450 324.2908 5283454 11-58-0;111-58-0 HMDB02088 oleoylcarnitine (C18:1) Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 35160 LC/MS Pos Late 100001501 1423 426.3578 6441392 38677-66-6 HMDB05065 oleoylcholine Lipid Fatty Acid Metabolism (Acyl Choline) 53260 LC/MS Pos Late 100009331 1449 368.3523 . oleoyl-linoleoyl-glycerol (18:1/18:2) [1] Lipid Diacylglycerol 46798 LC/MS Pos Late 100002989 3115 636.5562 . 106292-55-1 HMDB07219 oleoyl-linoleoyl-glycerol (18:1/18:2) [2] Lipid Diacylglycerol 46799 LC/MS Pos Late 100002990 3223 636.5562 . 104346-53-4 HMDB07219 ornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 1493 LC/MS Pos Early 444 2800 133.0972 6262 3184-13-2 C00077 HMDB03374 orotate Nucleotide Pyrimidine Metabolism, Orotate containing 1505 LC/MS Polar 445 1638.1 155.0098 967 50887-69-9 C00295 HMDB00226 orotidine Nucleotide Pyrimidine Metabolism, Orotate containing 35172 LC/MS Polar 100001416 2250 287.0521 92751 314-50-1 HMDB00788 O-sulfo-L-tyrosine Xenobiotics Chemical 45413 LC/MS Neg 100005384 990 260.0234 514186 oxalate (ethanedioate) Cofactors and Vitamins Ascorbate and Aldarate Metabolism 20694 LC/MS Neg 100000841 603 88.988 971 144-62-7 C00209 HMDB02329 palmitate (16:0) Lipid Long Chain Saturated Fatty Acid 1336 LC/MS Neg 424 5618 255.233 985 57-10-3 C00249 HMDB00220 palmitoleate (16:1n7) Lipid Long Chain Monounsaturated Fatty Acid 33447 LC/MS Neg 452 5475 253.2173 445638 373-49-9 C08362 HMDB03229 palmitoleoylcarnitine (C16:1)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 53223 LC/MS Pos Late 100009406 1357 398.3265 71464547 palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]* Lipid Diacylglycerol 54967 LC/MS Pos Late 100010930 2664 608.5249 . palmitoyl dihydrosphingomyelin (d18:0/16:0)* Lipid Dihydrosphingomyelins 52434 LC/MS Pos Late 100008954 2290 705.5905 9939965 palmitoyl sphingomyelin (d18:1/16:0) Lipid Sphingomyelins 37506 LC/MS Pos Late 100002107 2168 703.5749 9939941 6254-89-3 palmitoylcarnitine (C16) Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 44681 LC/MS Pos Late 100000776 1425 400.3421 461 6865-14-1 C02990 HMDB00222 palmitoylcholine Lipid Fatty Acid Metabolism (Acyl Choline) 52944 LC/MS Pos Late 100009233 1482 342.3367 151731 palmitoyl-sphingosine-phosphoethanolamine (d18:1/16:0) Lipid Ceramide PEs 62984 LC/MS Pos Late 100021162 2207 661.5279 . pantothenate (Vitamin B5) Cofactors and Vitamins Pantothenate and CoA Metabolism 1508 LC/MS Neg 1024 1498.7 218.1034 6613 137-08-6 C00864 HMDB00210 paraxanthine Xenobiotics Xanthine Metabolism 18254 LC/MS Neg 100000453 2279 179.0575 4687 611-59-6 C13747 HMDB01860 p-cresol glucuronide* Amino Acid Tyrosine Metabolism 48841 LC/MS Neg 100006191 2420 283.0823 154035 17680-99-8 HMDB11686 p-cresol sulfate Xenobiotics Benzoate Metabolism 36103 LC/MS Neg 100001315 2890 187.0071 4615423 3233-57-7 HMDB11635 pentadecanoate (15:0) Lipid Long Chain Saturated Fatty Acid 1361 LC/MS Neg 980 5521 241.2173 13849 1002-84-2;10002-84-2 C16537 HMDB00826 perfluorooctanesulfonate (PFOS) Xenobiotics Chemical 57564 LC/MS Neg 100010955 5233 498.9302 74483 1763-23-1 C18142 HMDB59586 perfluorooctanoate (PFOA) Xenobiotics Chemical 62071 LC/MS Neg 100020208 5130 412.9664 9554 HMDB59587 phenol sulfate Amino Acid Tyrosine Metabolism 32553 LC/MS Neg 100001510 2156 172.9914 74426 937-34-8 C02180 HMDB60015 phenylacetate Amino Acid Phenylalanine Metabolism 57745 LC/MS Neg 100000011 2150 91.0554 999 103-82-2 C07086 HMDB00209 phenylacetylcarnitine Peptide Acetylated Peptides 48425 LC/MS Pos Early 100006108 3092 280.1543 101724840 287108-21-8 phenylacetylglutamine Peptide Acetylated Peptides 35126 LC/MS Neg 100001417 2330 263.1037 92258 28047-15-6 C04148 HMDB06344 phenylalanine Amino Acid Phenylalanine Metabolism 64 LC/MS Pos Early 460 2878 166.0863 6140 63-91-2 C00079 HMDB00159 phenyllactate (PLA) Amino Acid Phenylalanine Metabolism 22130 LC/MS Neg 100000774 2208 165.0557 3848 828-01-3 C05607 HMDB00779 phenylpyruvate Amino Acid Phenylalanine Metabolism 566 LC/MS Neg 241 2515 163.0401 997 156-06-9 C00166 HMDB00205 phosphate Energy Oxidative Phosphorylation 42109 LC/MS Pos Early 461 576 98.9842 1061 7664-38-2 C00009 HMDB01429 phosphocholine Lipid Phospholipid Metabolism 34396 LC/MS Pos Early 267 700 184.0733 1014 72556-74-2 C00588 HMDB01565 phosphoethanolamine (PE) Lipid Phospholipid Metabolism 1600 LC/MS Pos Early 1026 700 142.0264 1015 1071-23-4 C00346 HMDB00224 picolinate Amino Acid Tryptophan Metabolism 1512 LC/MS Pos Early 1022 910 124.0393 1018 98-98-6 C10164 HMDB02243 pipecolate Amino Acid Lysine Metabolism 1444 LC/MS Pos Early 1025 2200 130.0863 849 4043-87-2 C00408 HMDB00070 piperine Xenobiotics Food Component/Plant 33935 LC/MS Pos Late 100001267 1168 286.1438 638024 94-62-2 C03882 HMDB29377 pregnanediol-3-glucuronide Lipid Progestin Steroids 40708 LC/MS Neg 100003470 5145 495.2963 123796 1852-49-9 HMDB10318 pregnen-diol disulfate* Lipid Pregnenolone Steroids 32562 LC/MS Neg 100001993 3868 238.0775 . pregnenediol sulfate (C21H34O5S)* Lipid Pregnenolone Steroids 32619 LC/MS Neg 100002067 5000 397.2054 . 1247-64-9 pregnenetriol disulfate* Lipid Pregnenolone Steroids 62921 LC/MS Neg 100021104 3504 246.0749 . pregnenetriol sulfate* Lipid Pregnenolone Steroids 62922 LC/MS Neg 100021103 4749 413.2003 . pregnenolone sulfate Lipid Pregnenolone Steroids 38170 LC/MS Neg 100002129 5100 395.1898 105074 1247-64-9 HMDB00774 pristanate Lipid Fatty Acid, Branched 38271 LC/MS Neg 477 5773 297.2799 123929 1189-37-3 HMDB00795 proline Amino Acid Urea cycle; Arginine and Proline Metabolism 1898 LC/MS Pos Early 480 1603 116.0706 145742 147-85-3 C00148 HMDB00162 prolylhydroxyproline Amino Acid Urea cycle; Arginine and Proline Metabolism 35127 LC/MS Pos Early 100001167 2128 229.1183 11673055 18684-24-7 HMDB06695 propionylcarnitine (C3) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 32452 LC/MS Pos Early 100001162 2590 218.1387 107738 17298-37-2 C03017 HMDB00824 propionylglycine (C3) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 31932 LC/MS Neg 100001150 960 130.051 98681 21709-90-0 HMDB00783 propyl 4-hydroxybenzoate sulfate Xenobiotics Benzoate Metabolism 48460 LC/MS Neg 100006264 3971 259.0282 . 162338-10-5 pseudouridine Nucleotide Pyrimidine Metabolism, Uracil containing 33442 LC/MS Neg 821 1100 243.0623 15047 1445-07-4 C02067 HMDB00767 pyridoxate Cofactors and Vitamins Vitamin B6 Metabolism 31555 LC/MS Neg 100001121 2185 182.0459 6723 82-82-6 C00847 HMDB00017 pyroglutamine* Amino Acid Glutamate Metabolism 46225 LC/MS Pos Early 100001540 1900 129.0659 134508 2353-44-8 pyrraline Xenobiotics Food Component/Plant 48428 LC/MS Neg 100001767 2304 253.1194 122228 74509-14-1 HMDB33143 pyruvate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 48990 LC/MS Polar 823 1083 87.0088 1060 127-17-3 C00022 HMDB00243 quinate Xenobiotics Food Component/Plant 18335 LC/MS Polar 100000442 2432.9 191.0561 6508 77-95-2 C00296 HMDB03072 quinolinate Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 1899 LC/MS Pos Early 182 845 168.0291 1066 89-00-9 C03722 HMDB00232 retinol (Vitamin A) Cofactors and Vitamins Vitamin A Metabolism 1806 LC/MS Pos Late 498 1636 269.2264 445354 68-26-8 C00473 HMDB00305 ribitol Carbohydrate Pentose Metabolism 15772 LC/MS Polar 100000406 1789.6 151.0612 6912 488-81-3 C00474 HMDB00508 ribonate Carbohydrate Pentose Metabolism 27731 LC/MS Polar 100001007 2425 165.0405 5460677 8/3/5336 C01685 HMDB00867 ribulonate/xylulonate/lyxonate* Carbohydrate Pentose Metabolism 61858 LC/MS Polar 100019968 2350 165.0405 . S-1-pyrroline-5-carboxylate Amino Acid Glutamate Metabolism 42370 LC/MS Pos Early 35 1528 114.055 1196 2906-39-0 C04322 HMDB01301 saccharin Xenobiotics Food Component/Plant 21151 LC/MS Neg 100000870 2000 181.9917 5143 81-07-2 D01085 HMDB29723 salicylate Xenobiotics Drug - Topical Agents 1515 LC/MS Polar 501 802 137.0242 338 69-72-7 C00805 HMDB01895 S-allylcysteine Xenobiotics Food Component/Plant 43239 LC/MS Pos Early 100004509 2690 162.0583 98280 21593-77-1 HMDB34323 sarcosine Amino Acid Glycine, Serine and Threonine Metabolism 1516 LC/MS Pos Early 1023 1280 90.055 1088 107-97-1 C00213 HMDB00271 sebacate (C10-DC) Lipid Fatty Acid, Dicarboxylate 32398 LC/MS Neg 100001211 1788 201.1132 5192 111-20-6 C08277 HMDB00792 serine Amino Acid Glycine, Serine and Threonine Metabolism 1648 LC/MS Pos Early 503 1239 106.0499 5951 56-45-1 C00065 HMDB00187 serotonin Amino Acid Tryptophan Metabolism 2342 LC/MS Pos Early 504 2550 177.1022 5202 153-98-0 C00780 HMDB00259 S-methylcysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 39592 LC/MS Neg 100002749 880 134.0281 24417 1187-84-4 HMDB02108 S-methylcysteine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 43378 LC/MS Pos Early 100002927 900 152.0376 82142 6853-87-8 HMDB29432 sphingomyelin (d17:1/14:0, d16:1/15:0)* Lipid Sphingomyelins 62152 LC/MS Pos Late 100020276 1950 661.5279 . sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)* Lipid Sphingomyelins 52433 LC/MS Pos Late 100006314 2082 689.5592 . 121999-58-4 sphingomyelin (d17:2/16:0, d18:2/15:0)* Lipid Sphingomyelins 57483 LC/MS Pos Late 100015793 1837 687.5436 . sphingomyelin (d18:0/18:0, d19:0/17:0)* Lipid Dihydrosphingomyelins 57473 LC/MS Pos Late 100009027 2362 733.6218 . HMDB12087 sphingomyelin (d18:0/20:0, d16:0/22:0)* Lipid Dihydrosphingomyelins 57476 LC/MS Pos Late 100015786 2600 761.6531 . sphingomyelin (d18:1/14:0, d16:1/16:0)* Lipid Sphingomyelins 42463 LC/MS Pos Late 100004328 1998 675.5436 11433862 HMDB12097 sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0) Lipid Sphingomyelins 52615 LC/MS Pos Late 100008920 2312 717.5905 . 121999-64-2 sphingomyelin (d18:1/18:1, d18:2/18:0) Lipid Sphingomyelins 37529 LC/MS Pos Late 100002106 2167 729.5905 6443882 108392-10-5 HMDB12101 sphingomyelin (d18:1/19:0, d19:1/18:0)* Lipid Sphingomyelins 57475 LC/MS Pos Late 100015787 2330 745.6218 . sphingomyelin (d18:1/20:0, d16:1/22:0)* Lipid Sphingomyelins 48490 LC/MS Pos Late 100006290 2685 759.6375 . HMDB12102 sphingomyelin (d18:1/20:1, d18:2/20:0)* Lipid Sphingomyelins 48491 LC/MS Pos Late 100006292 2383 757.6218 . 222403-67-0 sphingomyelin (d18:1/20:2, d18:2/20:1, d16:1/22:2)* Lipid Sphingomyelins 57481 LC/MS Pos Late 100006293 2039 755.6062 . sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)* Lipid Sphingomyelins 52495 LC/MS Pos Late 100009025 2793 773.6531 . sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* Lipid Sphingomyelins 48493 LC/MS Pos Late 100006295 2666 785.6531 . HMDB12104 sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)* Lipid Sphingomyelins 57477 LC/MS Pos Late 100006296 2209 783.6375 . sphingomyelin (d18:1/24:1, d18:2/24:0)* Lipid Sphingomyelins 47153 LC/MS Pos Late 100005986 3033 813.6844 . 94359-13-4 HMDB12107 sphingomyelin (d18:1/25:0, d19:0/24:1, d20:1/23:0, d19:1/24:0)* Lipid Sphingomyelins 57478 LC/MS Pos Late 100015792 3500 829.7157 . sphingomyelin (d18:2/14:0, d18:1/14:1)* Lipid Sphingomyelins 47154 LC/MS Pos Late 100005985 1860 673.5279 . sphingomyelin (d18:2/16:0, d18:1/16:1)* Lipid Sphingomyelins 42459 LC/MS Pos Late 100004329 2002 701.5592 . sphingomyelin (d18:2/18:1)* Lipid Sphingomyelins 57474 LC/MS Pos Late 100015788 1904 727.5749 . sphingomyelin (d18:2/21:0, d16:2/23:0)* Lipid Sphingomyelins 57480 LC/MS Pos Late 100015790 2330 771.6375 . sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)* Lipid Sphingomyelins 52435 LC/MS Pos Late 100008956 2845 799.6687 . sphingomyelin (d18:2/23:1)* Lipid Sphingomyelins 57482 LC/MS Pos Late 100015791 2315 797.6531 . sphingomyelin (d18:2/24:1, d18:1/24:2)* Lipid Sphingomyelins 52437 LC/MS Pos Late 100008957 2635 811.6687 . sphingomyelin (d18:2/24:2)* Lipid Sphingomyelins 57479 LC/MS Pos Late 100015789 2215 809.6531 . sphingosine 1-phosphate Lipid Sphingosines 34445 LC/MS Pos Late 100000626 1375 380.256 5283560 26993-30-6 C06124 HMDB00277 stachydrine Xenobiotics Food Component/Plant 34384 LC/MS Pos Early 100001296 1440 144.1019 115244 4136-37-2 C10172 HMDB04827 stearidonate (18:4n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 33969 LC/MS Neg 100001229 5395 275.2017 5312508 111174-40-4 C16300 HMDB06547 stearoyl sphingomyelin (d18:1/18:0) Lipid Sphingomyelins 19503 LC/MS Pos Late 1538 2400 731.6062 6453725 85187-10-6;85187-10-6 C00550 HMDB01348 stearoylcarnitine (C18) Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 34409 LC/MS Pos Late 100001391 1485 428.3734 6426855 18822-91-8 HMDB00848 stearoylcholine* Lipid Fatty Acid Metabolism (Acyl Choline) 57464 LC/MS Pos Late 100015759 1520 370.368 . suberate (C8-DC) Lipid Fatty Acid, Dicarboxylate 15730 LC/MS Polar 100000016 2577.6 173.0819 10457 505-48-6 C08278 HMDB00893 succinate Energy TCA Cycle 1437 LC/MS Polar 252 3149 117.0193 1110 110-15-6 C00042 HMDB00254 succinylcarnitine (C4-DC) Energy TCA Cycle 37058 LC/MS Pos Early 100001948 2291 262.1285 71464481 256928-74-2 HMDB61717 sulfate of piperine metabolite C16H19NO3 (2)* Xenobiotics Food Component/Plant 62295 LC/MS Neg 100020496 4112 352.086 . sulfate of piperine metabolite C16H19NO3 (3)* Xenobiotics Food Component/Plant 62296 LC/MS Neg 100020497 4200 352.086 . sulfate of piperine metabolite C18H21NO3 (1)* Xenobiotics Food Component/Plant 62297 LC/MS Neg 100020502 4481 378.1017 . sulfate of piperine metabolite C18H21NO3 (3)* Xenobiotics Food Component/Plant 62299 LC/MS Neg 100020504 4630 378.1017 . sulfate* Xenobiotics Chemical 46960 LC/MS Neg 100002528 616 96.9601 1118 14808-79-8 C00059 HMDB01448 tartarate Xenobiotics Food Component/Plant 15336 LC/MS Neg 100000295 615.3 149.0092 444305 87-69-4;6106-24-7 C00898 HMDB00956 tartronate (hydroxymalonate) Xenobiotics Food Component/Plant 20693 LC/MS Neg 100000840 610 118.9986 45 80-69-3 C02287 HMDB35227 taurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 2125 LC/MS Pos Early 512 660 126.022 1123 107-35-7 C00245 HMDB00251 tauro-beta-muricholate Lipid Primary Bile Acid Metabolism 33983 LC/MS Neg 100001250 4774 514.2844 168408 25696-60-0 HMDB00932 taurochenodeoxycholate Lipid Primary Bile Acid Metabolism 18494 LC/MS Neg 1629 5250 498.2895 387316 6009-98-9 C05465 HMDB00951 taurochenodeoxycholic acid 3-sulfate Lipid Secondary Bile Acid Metabolism 62890 LC/MS Neg 100021093 4809 288.6195 . HMDB02486 taurocholate Lipid Primary Bile Acid Metabolism 18497 LC/MS Neg 1648 5150 514.2844 6675 145-42-6 C05122 HMDB00036 taurocholenate sulfate* Lipid Secondary Bile Acid Metabolism 32807 LC/MS Neg 100001990 4750 279.6142 . taurodeoxycholate Lipid Secondary Bile Acid Metabolism 12261 LC/MS Neg 1668 5257.4 498.2895 2733768 207737-97-1 C05463 HMDB00896 taurodeoxycholic acid 3-sulfate Lipid Secondary Bile Acid Metabolism 62889 LC/MS Neg 100006644 4850 288.6195 . taurolithocholate 3-sulfate Lipid Secondary Bile Acid Metabolism 36850 LC/MS Neg 100001658 5027 280.6221 440071 64936-83-0 C03642 HMDB02580 tetradecadienedioate (C14:2-DC)* Lipid Fatty Acid, Dicarboxylate 62918 LC/MS Neg 100021100 3148 253.1445 . tetradecadienoate (14:2)* Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 62850 LC/MS Neg 100020343 5292 223.1704 5312409 39039-37-7 HMDB00560 tetradecanedioate (C14) Lipid Fatty Acid, Dicarboxylate 35669 LC/MS Neg 100001613 3985 257.1758 13185 821-38-5 HMDB00872 theobromine Xenobiotics Xanthine Metabolism 18392 LC/MS Pos Early 100000445 1600 181.072 5429 83-67-0 C07480 HMDB02825 theophylline Xenobiotics Xanthine Metabolism 18394 LC/MS Neg 100000437 2356.9 179.0575 2153 58-55-9 C07130 HMDB01889 thioproline Xenobiotics Chemical 53231 LC/MS Pos Early 100009232 1250 134.027 93176 34592-47-4 threonate Cofactors and Vitamins Ascorbate and Aldarate Metabolism 27738 LC/MS Polar 100001022 2384 135.0299 151152 70753-61-6 C01620 HMDB00943 threonine Amino Acid Glycine, Serine and Threonine Metabolism 1284 LC/MS Pos Early 564 1514 120.0655 6288 72-19-5 C00188 HMDB00167 thymol sulfate Xenobiotics Food Component/Plant 36095 LC/MS Neg 100001757 4410 229.054 . 89-83-8 C09908 HMDB01878 thyroxine Amino Acid Tyrosine Metabolism 2761 LC/MS Neg 1094 4808 775.6794 5819 51-48-9 C01829 HMDB01918 tiglyl carnitine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 35428 LC/MS Pos Early 100001597 2962 244.1543 22833596 64191-86-2 HMDB02366 trans-2-hexenoylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 61798 LC/MS Neg 100019884 2707 170.0823 . trans-3,4-methyleneheptanoate Xenobiotics Food Component/Plant 53026 LC/MS Neg 100006651 3807 141.0921 . tricosanoyl sphingomyelin (d18:1/23:0)* Lipid Sphingomyelins 52436 LC/MS Pos Late 100008955 3200 801.6844 . HMDB12105 tridecenedioate (C13:1-DC)* Lipid Fatty Acid, Dicarboxylate 62919 LC/MS Neg 100002199 3051 241.1445 . trigonelline (N'-methylnicotinate) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 32401 LC/MS Pos Early 100001092 1388 138.055 5570 535-83-1 C01004 HMDB00875 trimethylamine N-oxide Lipid Phospholipid Metabolism 40406 LC/MS Pos Early 100003397 2100 76.0757 1145 1184-78-7 C01104 HMDB00925 tryptophan Amino Acid Tryptophan Metabolism 54 LC/MS Pos Early 565 2986 205.0972 6305 73-22-3 C00078 HMDB00929 tryptophan betaine Amino Acid Tryptophan Metabolism 37097 LC/MS Pos Early 100001743 2673 247.1441 442106 20671-76-5 C09213 HMDB61115 tyramine O-sulfate Amino Acid Tyrosine Metabolism 48408 LC/MS Neg 100006092 1565 216.0336 153005 30223-92-8 HMDB06409 tyrosine Amino Acid Tyrosine Metabolism 1299 LC/MS Pos Early 815 2430 182.0812 6057 60-18-4 C00082 HMDB00158 umbelliferone sulfate Xenobiotics Food Component/Plant 48674 LC/MS Neg 100006282 2440 240.9812 129659 69526-88-1 uracil Nucleotide Pyrimidine Metabolism, Uracil containing 605 LC/MS Polar 825 1089.7 111.02 1174 66-22-8 C00106 HMDB00300 urate Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1604 LC/MS Neg 1134 757.1 167.0211 1175 69-93-2;120K5305 C00366 HMDB00289 urea Amino Acid Urea cycle; Arginine and Proline Metabolism 1670 LC/MS Pos Early 533 700 121.072 1176 57-13-6 C00086 HMDB00294 uridine Nucleotide Pyrimidine Metabolism, Uracil containing 606 LC/MS Neg 535 1457.6 243.0623 6029 58-96-8 C00299 HMDB00296 ursodeoxycholate Lipid Secondary Bile Acid Metabolism 1605 LC/MS Neg 1135 5055 391.2854 31401 128-13-2 C07880 HMDB00946 ursodeoxycholate sulfate (1) Lipid Secondary Bile Acid Metabolism 52970 LC/MS Neg 100009261 4328 235.1175 . valerate (5:0) Lipid Short Chain Fatty Acid 33443 LC/MS Neg 1136 1718 101.0608 7991 109-52-4 C00803 HMDB00892 valine Amino Acid Leucine, Isoleucine and Valine Metabolism 1649 LC/MS Pos Early 566 2479 118.0863 6287 72-18-4 C00183 HMDB00883 vanillactate Amino Acid Tyrosine Metabolism 54910 LC/MS Neg 100006129 1625 211.0612 160637 2475-56-1 HMDB00913 vanillylmandelate (VMA) Amino Acid Tyrosine Metabolism 1567 LC/MS Neg 1111 941 197.0456 1245 55-10-7 C05584 HMDB00291 xanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 3147 LC/MS Polar 1004 2023 151.0262 1188 69-89-6 C00385 HMDB00292 xanthurenate Amino Acid Tryptophan Metabolism 15679 LC/MS Pos Early 100000015 2236 206.0448 5699 59-007 C02470 HMDB00881 ximenoylcarnitine (C26:1)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 57517 LC/MS Pos Late 100015836 1607 538.483 . xylose Carbohydrate Pentose Metabolism 15581 LC/MS Polar 826 1727 195.051 135191 609-06-3 C00181 HMDB00098 METABOLITES_END #END